@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL2480 @attribute molecule_id {CHEMBL128455,CHEMBL128568,CHEMBL128589,CHEMBL128795,CHEMBL129454,CHEMBL130075,CHEMBL130719,CHEMBL130943,CHEMBL131167,CHEMBL131346,CHEMBL132399,CHEMBL1421,CHEMBL185238,CHEMBL186526,CHEMBL197603,CHEMBL214028,CHEMBL214949,CHEMBL215630,CHEMBL216646,CHEMBL217195,CHEMBL248676,CHEMBL248706,CHEMBL248707,CHEMBL248897,CHEMBL248898,CHEMBL249097,CHEMBL249098,CHEMBL249316,CHEMBL249317,CHEMBL249318,CHEMBL249514,CHEMBL249713,CHEMBL249916,CHEMBL249917,CHEMBL249918,CHEMBL250322,CHEMBL250323,CHEMBL250324,CHEMBL250340,CHEMBL250542,CHEMBL250543,CHEMBL250902,CHEMBL251096,CHEMBL251548,CHEMBL251549,CHEMBL251758,CHEMBL251759,CHEMBL261849,CHEMBL264406,CHEMBL306380,CHEMBL307976,CHEMBL334333,CHEMBL334341,CHEMBL336330,CHEMBL336544,CHEMBL338159,CHEMBL338488,CHEMBL340322,CHEMBL341026,CHEMBL364623,CHEMBL398421,CHEMBL398422,CHEMBL398886,CHEMBL398894,CHEMBL399064,CHEMBL399381,CHEMBL399382,CHEMBL399954,CHEMBL399955,CHEMBL400320,CHEMBL400388,CHEMBL400499,CHEMBL400798,CHEMBL406845,CHEMBL423516,CHEMBL424450,CHEMBL430201,CHEMBL443240,CHEMBL476141,CHEMBL515414,CHEMBL573578,CHEMBL576817,CHEMBL605003,CHEMBL66109} @attribute MATS5i numeric @attribute PDI numeric @attribute LOC numeric @attribute MATS4m numeric @attribute Eig01_EA.dm. numeric @attribute nArOCON numeric @attribute SM03_EA.dm. numeric @attribute SM04_EA.dm. numeric @attribute SM05_EA.dm. numeric @attribute SM06_EA.dm. numeric @attribute SM07_EA.dm. numeric @attribute SM08_EA.dm. numeric @attribute SM09_EA.dm. numeric @attribute SM10_EA.dm. numeric @attribute SM11_EA.dm. numeric @attribute SM12_EA.dm. numeric @attribute SM13_EA.dm. numeric @attribute SM14_EA.dm. numeric @attribute SM15_EA.dm. numeric @attribute SpDiam_EA.dm. numeric @attribute SpMax_EA.dm. numeric @attribute ATSC7s numeric @attribute DBI numeric @attribute P_VSA_MR_2 numeric @attribute PW5 numeric @attribute SssssC numeric @attribute SdssC numeric @attribute CATS2D_04_AA numeric @attribute SM02_EA.dm. numeric @attribute SpMaxA_EA.dm. numeric @attribute X2A numeric @attribute JGI1 numeric @attribute CATS2D_05_AL numeric @attribute SpAD_EA.dm. numeric @attribute PW3 numeric @attribute GATS5i numeric @attribute GATS5e numeric @attribute GATS5s numeric @attribute Eig02_AEA.dm. numeric @attribute Eig03_AEA.dm. numeric @attribute IVDE numeric @attribute JGI5 numeric @attribute ATSC7e numeric @attribute ATSC5s numeric @attribute MATS5s numeric @attribute MCD numeric @attribute PCR numeric @attribute SpMAD_EA.dm. numeric @attribute MATS4e numeric @attribute SssO numeric @attribute C. numeric @attribute GNar numeric @attribute C.041 numeric @attribute NssO numeric @attribute O.060 numeric @attribute JGI3 numeric @attribute JGI7 numeric @attribute SpMin2_Bh.e. numeric @attribute SpMin2_Bh.p. numeric @attribute CATS2D_09_LL numeric @attribute GATS1v numeric @attribute CIC5 numeric @attribute piPC08 numeric @attribute piPC09 numeric @attribute piPC10 numeric @attribute P_VSA_e_3 numeric @attribute Eig04_AEA.dm. numeric @attribute GATS2s numeric @attribute SpMAD_EA.bo. numeric @attribute ARR numeric @attribute C.011 numeric @attribute H.052 numeric @attribute NssssC numeric @attribute CIC4 numeric @attribute SIC4 numeric @attribute Eig05_AEA.dm. numeric @attribute Eta_beta_A numeric @attribute Eta_FL_A numeric @attribute X0A numeric @attribute S3K numeric @attribute SpMin2_Bh.v. numeric @attribute C.029 numeric @attribute MATS1v numeric @attribute GATS5p numeric @attribute BAC numeric @attribute CATS2D_09_AL numeric @attribute Eig03_EA.bo. numeric @attribute PCD numeric @attribute piPC06 numeric @attribute SM13_AEA.ri. numeric @attribute D.Dtr05 numeric @attribute HNar numeric @attribute nCar numeric @attribute nCIC numeric @attribute nCIR numeric @attribute nR06 numeric @attribute piID numeric @attribute Rperim numeric @attribute SIC5 numeric @attribute SpMin2_Bh.i. numeric @attribute TRS numeric @attribute Eta_B_A numeric @attribute GATS4e numeric @attribute nCb. numeric @attribute DLS_cons numeric @attribute nPyrimidines numeric @attribute CATS2D_06_DL numeric @attribute P_VSA_MR_6 numeric @attribute MATS4v numeric @attribute GATS7m numeric @attribute SpMAD_AEA.dm. numeric @attribute SpMin3_Bh.e. numeric @attribute SpMin3_Bh.i. numeric @attribute SpMin3_Bh.p. numeric @attribute nO numeric @attribute SaaN numeric @attribute ATSC2e numeric @attribute JGT numeric @attribute ATSC4m numeric @attribute BIC5 numeric @attribute nCt numeric @attribute piPC03 numeric @attribute pXC50 numeric @data {1 0.346,2 0.923,3 1.484,4 0.214,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 84.163,23 4.243,24 167.23,25 0.073,26 -0.597,27 -0.857,28 3,29 2.466,30 0.087,31 0.314,32 0.34,33 1,34 7.222,35 0.308,36 0.7,37 1.954,38 2.457,39 3.615,40 3.184,41 1.766,42 0.036,43 0.699,44 81.152,45 -0.383,46 0.417,47 1.275,48 0.289,49 0.243,50 5.177,51 34.8,52 1.87,53 1,54 1,55 1,56 0.096,57 0.02,58 1.669,59 1.852,61 1.031,62 1.034,63 5.752,64 6.02,65 6.139,66 69.593,67 3.039,68 0.393,69 1.921,70 0.4,71 1,72 9,73 1,74 1.034,75 0.813,76 2.782,77 1.146,78 0.217,79 0.753,80 5.222,81 1.842,83 -0.002,84 0.681,85 69,86 5,87 3.217,88 1.798,89 5.338,90 3.217,91 154.144,92 1.665,93 7,94 2,95 2,97 8.326,98 10,99 0.813,100 1.64,101 10,102 0.043,103 0.641,105 1,107 1,108 30.572,109 0.101,110 2.476,111 1.614,112 1.601,113 1.534,114 1.803,115 3,116 4.209,117 0.412,118 0.65,119 34.217,120 0.78,121 1,122 4.519,123 4.301} {0 CHEMBL128568,1 0.386,2 0.922,3 1.474,4 0.183,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 75.726,23 4.183,24 167.23,25 0.074,26 -0.596,27 -0.848,28 3,29 2.466,30 0.087,31 0.314,32 0.3,33 3,34 7.222,35 0.306,36 0.637,37 1.951,38 2.361,39 3.613,40 3.184,41 1.759,42 0.033,43 0.631,44 81.674,45 -0.353,46 0.458,47 1.311,48 0.289,49 0.243,50 5.179,51 37.8,52 1.893,53 1,54 1,55 1,56 0.076,57 0.018,58 1.698,59 1.908,61 0.999,62 0.951,63 5.797,64 6.05,65 6.176,66 52.807,67 2.926,68 0.415,69 1.909,70 0.44,71 1,72 9,73 1,74 0.951,75 0.827,76 2.763,77 1.208,78 0.23,79 0.746,80 5.38,81 1.915,83 0.001,84 0.625,85 54,86 7,87 3.217,88 2.03,89 5.408,90 3.217,91 75.591,92 1.704,93 9,94 2,95 2,96 1,97 8.56,98 11,99 0.827,100 1.65,101 11,102 0.039,103 0.683,104 2,105 1,108 56.673,109 0.069,110 2.615,111 1.592,112 1.586,113 1.567,114 1.742,115 3,116 4.211,117 0.387,118 0.589,119 32.653,120 0.791,121 1,122 4.507,123 4.34} {0 CHEMBL128589,1 -0.108,2 0.94,3 1.309,4 -0.093,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 65.278,23 3.536,24 61.29,25 0.087,27 -0.857,28 3,29 2.466,30 0.091,31 0.298,32 0.271,33 4,34 7.222,35 0.34,36 1.099,37 0.908,38 1.068,39 3.609,40 3.14,41 1.574,42 0.029,43 0.513,44 40.977,45 -0.036,46 0.478,47 1.324,48 0.301,49 0.071,50 4.518,51 38.1,52 1.898,53 1,54 1,55 1,56 0.072,57 0.014,58 1.59,59 1.77,60 1,61 0.973,62 0.899,63 5.82,64 6.087,65 6.31,66 52.807,67 2.792,68 0.465,69 1.943,70 0.458,74 0.899,75 0.833,76 2.334,77 1.239,78 0.249,79 0.745,80 4.15,81 1.751,83 0.002,84 1.083,85 53,86 5,87 3.007,88 2.101,89 5.602,90 3.007,91 70.241,92 1.704,93 9,94 2,95 2,96 1,97 8.595,98 11,99 0.833,100 1.573,101 11,102 0.034,103 0.879,104 4,105 0.93,108 54.975,109 -0.119,110 1.831,111 1.592,112 1.434,113 1.406,114 1.717,115 3,116 4.166,117 0.449,118 0.576,119 28.239,120 0.794,122 4.586,123 6.143} {0 CHEMBL128795,1 0.28,2 0.864,3 1.988,4 0.339,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 75.882,23 4.848,24 167.23,25 0.065,26 -0.574,27 -0.759,28 3,29 2.466,30 0.099,31 0.338,32 0.409,33 3,34 7.222,35 0.269,36 0.815,37 2.024,38 2.43,39 3.601,40 3.184,41 1.839,42 0.038,43 0.645,44 69.171,45 -0.309,46 0.227,47 1.178,48 0.328,49 0.237,50 5.16,51 31.9,52 1.759,53 1,54 1,55 1,56 0.089,57 0.023,58 1.698,59 1.908,61 1.184,62 1.56,63 4.988,64 5.055,65 4.6,66 52.807,67 3.101,68 0.383,69 1.789,70 0.227,71 1,72 9,73 2,74 1.56,75 0.719,76 2.789,77 0.955,78 0.162,79 0.779,80 7.22,81 1.915,83 -0.034,84 0.862,85 98,86 5,87 3.11,88 1.07,89 4.952,90 3.11,91 73.724,92 1.553,93 3,94 1,95 1,97 7.091,98 5,99 0.719,100 1.65,101 5,102 0.051,103 0.649,105 1,108 12.826,109 0.323,110 2.831,111 1.65,112 1.584,113 1.561,114 1.746,115 3,116 4.192,117 0.414,118 0.729,119 40.944,120 0.702,121 1,122 4.109,123 4.301} {0 CHEMBL129454,1 0.244,2 0.92,3 1.455,4 0.137,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 74.872,23 4.243,24 167.23,25 0.075,26 -0.598,27 -0.84,28 3,29 2.466,30 0.084,31 0.312,32 0.308,33 4,34 7.222,35 0.314,36 0.773,37 1.747,38 2.119,39 3.62,40 3.185,41 1.764,42 0.033,43 0.627,44 79.962,45 -0.274,46 0.44,47 1.313,48 0.278,49 0.21,50 5.194,51 37.5,52 1.875,53 1,54 1,55 1,56 0.079,57 0.019,58 1.698,59 1.908,61 1.022,62 1.282,63 5.859,64 6.154,65 6.267,66 52.807,67 3.088,68 0.405,69 1.915,70 0.423,71 1,72 9,73 1,74 1.282,75 0.77,76 2.78,77 1.18,78 0.223,79 0.751,80 5.347,81 1.915,84 0.765,85 69,86 7,87 3.217,88 2.077,89 5.513,90 3.217,91 78.237,92 1.676,93 9,94 2,95 2,96 1,97 8.709,98 11,99 0.77,100 1.65,101 11,102 0.041,103 0.71,104 3,105 1,108 50.382,109 0.042,110 2.83,111 1.606,112 1.586,113 1.568,114 1.744,115 3,116 4.234,117 0.389,118 0.61,119 35.238,120 0.739,121 1,122 4.571,123 5.125} {0 CHEMBL130075,1 0.348,2 0.902,3 1.581,4 0.191,5 2.186,6 1,7 1.905,8 3.685,9 3.64,10 4.972,11 5.306,12 6.408,13 6.936,14 7.908,15 8.541,16 9.438,17 10.131,18 10.982,19 11.711,20 3.889,21 2.186,22 112.882,23 4.183,24 192.375,25 0.075,26 -0.604,27 -0.734,28 4,29 2.728,30 0.087,31 0.309,32 0.3,34 11.076,35 0.312,36 0.687,37 1.83,38 2.191,39 3.718,40 3.186,41 1.759,42 0.039,43 0.89,44 110.935,45 -0.402,46 0.458,47 1.171,48 0.443,49 0.119,50 5.174,51 32.6,52 1.893,53 1,54 1,55 1,56 0.074,57 0.021,58 1.698,59 1.908,61 1.128,62 1.262,63 5.35,64 5.483,65 5.411,66 41.045,67 3.161,68 0.465,69 1.766,70 0.2,71 1,72 9,73 1,74 1.262,75 0.772,76 2.841,77 1.052,78 0.203,79 0.746,80 5.323,81 1.915,83 -0.068,84 0.832,85 57,86 7,87 3.054,88 1.124,89 5.179,90 3.054,91 76.527,92 1.704,93 3,94 2,95 2,96 1,97 7.694,98 11,99 0.772,100 1.649,101 11,102 0.037,103 0.853,105 1,108 23.821,109 0.066,110 1.805,111 1.653,112 1.552,113 1.517,114 1.728,115 4,116 4.22,117 0.591,118 0.597,119 37.026,120 0.746,121 1,122 4.302,123 4.301} {0 CHEMBL130719,1 -0.037,2 0.982,3 0.658,4 -0.068,5 1.058,8 1.795,10 1.89,12 1.987,14 2.086,16 2.186,18 2.287,20 2.117,21 1.058,22 54.31,23 3.464,24 50.29,25 0.09,27 -0.471,28 2,29 1.701,30 0.036,31 0.293,32 0.224,33 7,34 4.233,35 0.343,36 1.042,37 1.361,38 1.408,39 3.563,40 3.14,41 1.541,42 0.025,43 0.297,44 51.733,45 -0.075,46 0.63,47 1.413,48 0.146,49 0.074,51 43.8,52 1.992,56 0.064,57 0.016,58 1.902,59 1.993,60 4,61 0.885,62 0.855,63 6.236,64 6.605,65 6.875,66 52.807,67 2.793,68 0.498,69 2.025,70 0.586,74 0.855,75 0.847,76 2.335,77 1.352,78 0.266,79 0.724,80 4.425,81 2.001,83 0.038,84 1.01,85 37,86 5,87 3.668,88 2.923,89 5.846,90 3.668,91 81.714,92 1.82,93 15,94 3,95 3,96 2,97 9.997,98 17,99 0.847,100 1.877,101 17,102 0.031,103 1.111,104 5,105 0.87,108 92.6,109 -0.097,110 1.995,111 1.581,112 1.59,113 1.572,114 1.747,115 2,116 4.324,117 0.196,118 0.504,119 30.705,120 0.799,122 4.859,123 6.495} {0 CHEMBL130943,1 0.218,2 0.914,3 1.538,4 0.186,5 3.825,6 1,7 3.999,8 5.566,9 6.733,10 8.1,11 9.405,12 10.747,13 12.08,14 13.421,15 14.76,16 16.101,17 17.442,18 18.783,19 20.125,20 5.528,21 3.825,22 250.422,23 5,24 223.11,25 0.081,26 -5.307,27 -1.403,28 3,29 3.499,30 0.128,31 0.316,32 0.367,33 1,34 16.592,35 0.306,36 0.681,37 1.136,38 1.325,39 3.766,40 3.609,41 1.832,42 0.036,43 1.592,44 156.87,45 -0.152,46 0.379,47 1.297,48 0.553,49 0.049,50 9.98,51 36.7,52 1.847,53 1,54 2,55 2,56 0.079,57 0.017,58 1.698,59 1.908,61 1.001,62 0.97,63 6.059,64 6.334,65 6.564,66 52.807,67 3.184,68 0.377,69 1.87,70 0.367,71 1,72 9,73 2,74 0.97,75 0.827,76 2.923,77 1.147,78 0.229,79 0.758,80 6.773,81 1.915,83 -0.015,84 0.659,85 113,86 7,87 3.23,88 2.075,89 5.765,90 3.23,91 93.723,92 1.642,93 9,94 2,95 2,96 1,97 9.048,98 11,99 0.827,100 1.65,101 11,102 0.045,103 0.806,104 3,105 1,108 63.323,109 0.112,110 1.834,111 1.578,112 1.587,113 1.57,114 1.748,115 4,116 4.075,117 1.23,118 0.668,119 36.39,120 0.795,121 1,122 4.66,123 4.301} {0 CHEMBL131167,1 0.353,2 0.868,3 1.988,4 0.207,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 78.356,23 4.743,24 214.314,25 0.063,26 -0.58,27 -0.753,28 3,29 2.466,30 0.099,31 0.329,32 0.364,33 2,34 7.222,35 0.298,36 0.615,37 1.882,38 2.353,39 3.61,40 3.184,41 1.742,42 0.037,43 0.65,44 88.6,45 -0.311,46 0.227,47 1.178,48 0.328,49 0.233,50 5.163,51 31.9,52 1.768,53 1,54 1,55 1,56 0.083,57 0.022,58 1.698,59 1.908,61 1.184,62 1.283,63 5.033,64 5.051,65 4.571,66 52.807,67 2.824,68 0.389,69 1.784,70 0.227,71 1,72 13,73 1,74 1.283,75 0.769,76 2.63,77 0.955,78 0.161,79 0.776,80 6.346,81 1.915,83 -0.034,84 0.633,85 98,86 7,87 2.949,88 1.07,89 4.973,90 2.949,91 73.605,92 1.562,93 3,94 1,95 1,97 7.091,98 5,99 0.769,100 1.65,101 5,102 0.046,103 0.66,105 1,108 12.826,109 0.101,110 2.554,111 1.618,112 1.574,113 1.547,114 1.737,115 3,116 4.2,117 0.401,118 0.682,119 37.269,120 0.751,121 2,122 4.141,123 4.301} {0 CHEMBL131346,1 -0.039,2 0.943,3 1.775,4 0.007,5 1.656,7 1.195,8 2.617,9 2.324,10 3.348,11 3.407,12 4.204,13 4.464,14 5.132,15 5.504,16 6.1,17 6.531,18 7.087,19 7.551,20 2.912,21 1.656,22 73.431,23 3.937,24 73.832,25 0.085,27 -0.515,28 2,29 2.084,30 0.061,31 0.303,32 0.241,33 5,34 5.923,35 0.325,36 1.063,37 1.335,38 1.399,39 3.54,40 3.14,41 1.57,42 0.027,43 0.496,44 54.325,45 -0.075,46 0.423,47 1.309,48 0.219,49 0.122,51 36.5,52 1.91,53 1,56 0.069,57 0.014,58 1.705,59 1.915,60 2,61 1.037,62 0.842,63 5.874,64 6.173,65 6.393,66 70.818,67 2.789,68 0.443,69 1.872,70 0.407,72 2,74 0.842,75 0.852,76 2.334,77 1.154,78 0.216,79 0.741,80 5.609,81 1.932,83 0.015,84 1.041,85 56,86 4,87 3.011,88 2.082,89 5.628,90 3.011,91 82.757,92 1.733,93 9,94 2,95 2,96 1,97 8.809,98 11,99 0.852,100 1.635,101 11,102 0.03,103 0.977,104 4,105 1,107 2,108 41.605,109 -0.034,110 2.008,111 1.55,112 1.59,113 1.572,114 1.754,115 2,116 4.286,117 0.323,118 0.526,119 35.09,120 0.821,122 4.616,123 7.155} {0 CHEMBL132399,1 0.346,2 0.912,3 1.531,4 0.144,5 2.186,6 1,7 1.784,8 3.594,9 3.59,10 4.931,11 5.289,12 6.393,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 96.073,23 4.359,24 178.23,25 0.08,26 -0.613,27 -0.927,28 3,29 2.584,30 0.081,31 0.309,32 0.296,33 3,34 8.942,35 0.318,36 0.689,37 1.728,38 2.09,39 3.622,40 3.19,41 1.757,42 0.033,43 0.809,44 94.683,45 -0.277,46 0.423,47 1.314,48 0.331,49 0.156,50 10.489,51 36.7,52 1.88,53 1,54 2,55 2,56 0.075,57 0.019,58 1.698,59 1.908,61 1.034,62 0.97,63 5.905,64 6.198,65 6.351,66 52.807,67 3.16,68 0.476,69 1.882,70 0.407,71 1,72 9,73 1,74 0.97,75 0.827,76 2.785,77 1.192,78 0.232,79 0.749,80 5.589,81 1.915,83 -0.017,84 0.681,85 72,86 5,87 3.217,88 2.112,89 5.57,90 3.217,91 81.068,92 1.686,93 9,94 2,95 2,96 1,97 8.838,98 11,99 0.827,100 1.65,101 11,102 0.038,103 0.78,104 3,105 1,108 63.323,109 0.033,110 2.192,111 1.594,112 1.586,113 1.567,114 1.743,115 4,116 4.223,117 0.485,118 0.591,119 34.787,120 0.795,121 1,122 4.601,123 4.614} {0 CHEMBL1421,1 0.083,2 0.966,3 0.871,4 -0.009,5 1.058,7 0.57,8 1.5,9 0.479,10 1.472,11 0.346,12 1.501,13 0.237,14 1.556,15 0.158,16 1.626,17 0.104,18 1.706,19 0.068,20 2.117,21 1.058,22 49.188,23 3.464,24 25.145,25 0.095,27 -0.267,28 3,29 1.701,30 0.029,31 0.289,32 0.208,33 5,34 6.117,35 0.336,36 0.858,37 1.031,38 0.99,39 3.209,40 3.187,41 1.434,42 0.026,43 0.533,44 79.856,45 0.05,46 0.697,47 1.4,48 0.17,49 0.071,51 37.3,52 2.061,56 0.044,57 0.013,58 1.849,59 1.998,60 1,61 0.939,62 0.568,63 6.662,64 7.016,65 7.296,66 92.627,67 2.874,68 0.638,69 1.863,70 0.472,74 0.568,75 0.903,76 2.712,77 1.265,78 0.246,79 0.708,80 6.05,81 2.007,82 2,83 -0.005,84 0.89,85 28,86 3,87 3.795,88 3.184,89 6.035,90 3.795,91 97.808,92 1.922,93 13,94 4,95 4,96 3,97 11.14,98 23,99 0.903,100 1.791,101 23,102 0.025,103 0.792,104 3,105 0.88,106 1,108 61.191,109 -0.103,110 1.308,111 1.525,112 1.692,113 1.628,114 1.911,115 2,116 13.38,117 0.43,118 0.443,119 37.657,120 0.863,122 4.923,123 10.194} {0 CHEMBL185238,1 -0.105,2 1.055,3 0.405,4 -0.069,22 20.251,23 1.871,25 0.106,28 2,31 0.276,32 0.14,33 5,35 0.344,36 1.082,37 1.002,38 0.953,39 2.874,40 2.605,41 1.143,42 0.018,43 0.17,44 17.244,45 -0.042,46 0.955,47 1.608,49 0.061,51 48.6,52 2.205,56 0.029,57 0.01,58 1.867,59 1.992,60 3,61 0.803,62 0.136,63 7.48,64 7.911,65 8.134,66 83.683,67 2.193,68 0.894,69 2.157,70 0.88,74 0.136,75 0.974,76 1.709,77 1.568,78 0.313,79 0.679,80 2.316,81 1.989,83 0.017,84 1.073,85 2,86 1,87 3.511,88 4.437,89 6.515,90 3.511,91 51.975,92 2.129,93 16,94 4,95 5,96 3,97 11.732,98 21,99 0.974,100 1.832,101 23,102 0.02,103 1.009,105 0.77,107 1,108 72.276,109 -0.077,110 1.11,111 1.504,112 1.545,113 1.513,114 1.651,116 17.69,117 0.044,118 0.341,119 13.434,120 0.889,122 4.948,123 4.796} {0 CHEMBL186526,1 0.14,2 0.958,3 0.805,4 -0.063,5 1.058,7 0.325,8 1.868,9 0.268,10 1.93,11 0.188,12 2.01,13 0.125,14 2.099,15 0.082,16 2.193,17 0.054,18 2.291,19 0.035,20 2.117,21 1.058,22 68.358,23 3.808,24 92.973,25 0.094,27 -0.524,29 1.863,30 0.034,31 0.298,32 0.226,33 4,34 5.833,35 0.335,36 0.825,37 1.047,38 1.163,39 3.569,40 2.974,41 1.519,42 0.031,43 0.353,44 62.446,45 -0.019,46 0.621,47 1.433,48 0.188,49 -0.09,51 44.2,52 1.993,56 0.041,57 0.014,58 1.906,59 2.01,60 6,61 0.914,62 0.582,63 6.35,64 6.663,65 7.016,66 39.146,67 2.941,68 0.523,69 1.986,70 0.581,74 0.62,75 0.891,76 2.637,77 1.414,78 0.292,79 0.723,80 5.224,81 2.011,83 0.031,84 0.818,85 38,86 5,87 3.731,88 3.132,89 5.965,90 3.731,92 1.832,93 18,94 3,95 3,96 3,97 10.364,98 18,99 0.898,100 1.882,101 18,102 0.029,103 1.127,104 7,105 0.8,107 2,108 151.392,109 -0.077,110 1.154,111 1.558,112 1.864,113 1.84,114 1.953,115 3,117 0.203,118 0.489,119 29.639,120 0.85,122 4.873,123 6.244} {0 CHEMBL197603,1 0.012,2 1.011,3 0.7,4 -0.114,5 1.94,7 1.738,8 3.157,9 3.144,10 4.192,11 4.541,12 5.4,13 5.912,14 6.675,15 7.263,16 7.978,17 8.602,18 9.292,19 9.936,20 3.348,21 1.94,22 85.467,23 4,24 155.459,25 0.109,27 -0.072,28 2,29 2.515,30 0.037,31 0.27,32 0.163,33 16,34 10.428,35 0.363,36 0.942,37 0.962,38 1.014,39 3.629,40 3.392,41 1.422,42 0.027,43 0.773,44 112.015,45 0.017,46 0.783,47 1.524,48 0.201,49 -0.056,50 5.743,51 40,52 2.141,54 1,55 1,56 0.049,57 0.014,58 1.933,59 2.042,60 7,61 0.995,62 0.662,63 8.016,64 8.307,65 8.679,66 111.066,67 3.119,68 0.537,69 1.962,70 0.5,72 8,74 0.662,75 0.897,76 3.092,77 1.266,78 0.244,79 0.695,80 5.778,81 2.031,82 1,83 -0.003,84 0.944,85 41,86 8,87 3.926,88 5.103,89 7.106,90 3.926,91 222.363,92 2,93 19,94 7,95 9,96 5,97 14.848,98 36,99 0.897,100 1.907,101 40,102 0.026,103 1.023,104 5,105 0.63,106 1,107 6,108 160.956,109 -0.147,110 1.03,111 1.576,112 1.917,113 1.864,114 2.021,115 3,116 14.009,117 0.459,118 0.421,119 56.303,120 0.854,122 5.509,123 7.108} {0 CHEMBL214028,1 -0.07,2 0.95,3 1.134,4 -0.038,5 1.907,7 1.593,8 3.033,9 3.032,10 4.086,11 4.409,12 5.267,13 5.75,14 6.507,15 7.068,16 7.773,17 8.374,18 9.051,19 9.674,20 3.306,21 1.907,22 53.115,23 3.391,24 50.29,25 0.088,27 -0.41,28 2,29 2.229,30 0.083,31 0.304,32 0.283,33 4,34 6.229,35 0.328,36 1.094,37 1.128,38 1.127,39 3.527,40 3.14,41 1.564,42 0.031,43 0.276,44 40.894,45 -0.067,46 0.5,47 1.329,48 0.271,49 0.138,51 39,52 1.894,56 0.076,57 0.014,58 1.59,59 1.792,60 3,61 0.958,62 0.921,63 5.747,64 6.059,65 6.292,66 52.807,67 2.788,68 0.457,69 1.983,70 0.478,74 0.921,75 0.828,76 2.334,77 1.25,78 0.244,79 0.747,80 3.931,81 1.773,83 0.022,84 1.226,85 52,86 3,87 2.984,88 2.107,89 5.585,90 2.984,91 66.277,92 1.692,93 9,94 2,95 2,96 1,97 8.513,98 11,99 0.828,100 1.573,101 11,102 0.037,103 0.751,104 4,105 0.9,108 42.034,109 -0.082,110 1.857,111 1.597,112 1.524,113 1.478,114 1.728,115 2,116 4.198,117 0.214,118 0.59,119 26.886,120 0.788,122 4.555,123 6.292} {0 CHEMBL214949,1 -0.115,2 0.968,3 0.638,4 -0.037,5 2.204,6 1,7 1.784,8 3.63,9 3.59,10 4.996,11 5.314,12 6.474,13 6.979,14 7.997,15 8.61,16 9.542,17 10.221,18 11.1,19 11.821,20 3.951,21 2.204,22 77.959,23 3.742,24 61.29,25 0.089,27 -0.861,28 3,29 2.561,30 0.071,31 0.298,32 0.226,33 7,34 8.432,35 0.332,36 1.097,37 1.218,38 1.266,39 3.613,40 3.14,41 1.519,42 0.025,43 0.565,44 49.812,45 -0.013,46 0.586,47 1.398,48 0.272,49 0.094,50 5.196,51 42.3,52 1.993,53 1,54 1,55 1,56 0.06,57 0.013,58 1.904,59 1.994,60 4,61 0.922,62 0.827,63 6.058,64 6.387,65 6.633,66 52.807,67 2.807,68 0.475,69 1.975,70 0.548,74 0.827,75 0.855,76 2.747,77 1.31,78 0.263,79 0.723,80 5.495,81 2.007,83 0.021,84 1.038,85 37,86 7,87 3.448,88 2.858,89 5.776,90 3.448,91 91.321,92 1.832,93 15,94 3,95 3,96 2,97 10.038,98 17,99 0.855,100 1.876,101 17,102 0.029,103 1.04,104 5,105 0.9,107 2,108 94.658,109 -0.085,110 1.807,111 1.562,112 1.59,113 1.573,114 1.757,115 3,116 4.273,117 0.407,118 0.489,119 34.443,120 0.811,122 4.843,123 4.477} {0 CHEMBL215630,1 -0.123,2 0.977,3 0.638,4 -0.048,5 1.659,7 1.195,8 2.64,9 2.324,10 3.363,11 3.415,12 4.22,13 4.478,14 5.152,15 5.522,16 6.123,17 6.554,18 7.113,19 7.577,20 2.921,21 1.659,22 70.41,23 3.742,24 50.29,25 0.089,27 -0.59,28 2,29 2.15,30 0.054,31 0.298,32 0.226,33 6,34 6.828,35 0.332,36 1.118,37 1.203,38 1.234,39 3.544,40 3.14,41 1.519,42 0.025,43 0.44,44 49.962,45 -0.003,46 0.586,47 1.398,48 0.22,49 0.104,51 41.5,52 1.993,53 1,56 0.06,57 0.013,58 1.91,59 2.004,60 4,61 0.916,62 0.812,63 6.058,64 6.387,65 6.633,66 70.818,67 2.794,68 0.475,69 1.975,70 0.548,74 0.812,75 0.858,76 2.717,77 1.31,78 0.261,79 0.723,80 5.495,81 2.017,83 0.037,84 1.08,85 37,86 5,87 3.448,88 2.858,89 5.776,90 3.448,91 91.321,92 1.832,93 15,94 3,95 3,96 2,97 10.038,98 17,99 0.858,100 1.879,101 17,102 0.029,103 1.002,104 5,105 0.9,107 3,108 92.172,109 -0.096,110 1.777,111 1.557,112 1.59,113 1.573,114 1.77,115 2,116 4.313,117 0.297,118 0.489,119 34.882,120 0.815,122 4.843,123 7} {0 CHEMBL216646,1 0.246,2 0.92,3 1.455,4 0.185,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 75.123,23 4.243,24 167.23,25 0.076,26 -0.598,27 -0.846,28 3,29 2.466,30 0.084,31 0.315,32 0.327,33 3,34 7.222,35 0.307,36 0.781,37 1.861,38 2.267,39 3.614,40 3.184,41 1.764,42 0.034,43 0.616,44 80.053,45 -0.32,46 0.44,47 1.308,48 0.278,49 0.246,50 5.19,51 37.5,52 1.875,53 1,54 1,55 1,56 0.077,57 0.019,58 1.698,59 1.908,60 1,61 1.022,62 0.991,63 5.856,64 6.142,65 6.295,66 52.807,67 2.983,68 0.399,69 1.916,70 0.423,71 1,72 9,73 1,74 0.991,75 0.823,76 2.779,77 1.18,78 0.223,79 0.751,80 5.616,81 1.915,84 0.746,85 69,86 8,87 3.218,88 2.042,89 5.522,90 3.218,91 79.846,92 1.676,93 9,94 2,95 2,96 1,97 8.674,98 11,99 0.823,100 1.65,101 11,102 0.042,103 0.653,104 3,105 1,108 50.382,109 0.076,110 2.467,111 1.604,112 1.59,113 1.572,114 1.748,115 3,116 4.226,117 0.389,118 0.628,119 35.399,120 0.789,121 1,122 4.555,123 4.562} {0 CHEMBL217195,1 -0.09,2 0.982,3 0.648,4 -0.012,5 1.656,7 1.195,8 2.617,9 2.324,10 3.348,11 3.407,12 4.204,13 4.464,14 5.132,15 5.504,16 6.1,17 6.531,18 7.087,19 7.551,20 2.912,21 1.656,22 65.475,23 3.606,24 50.29,25 0.089,27 -0.64,28 2,29 2.084,30 0.055,31 0.297,32 0.233,33 6,34 5.923,35 0.333,36 1.091,37 1.418,38 1.498,39 3.555,40 3.14,41 1.531,42 0.026,43 0.441,44 54.521,45 -0.082,46 0.607,47 1.405,48 0.197,49 0.158,51 42,52 1.993,53 1,56 0.067,57 0.013,58 1.887,59 1.994,60 3,61 0.892,62 0.82,63 6.146,64 6.458,65 6.758,66 70.818,67 2.793,68 0.463,69 1.989,70 0.567,74 0.82,75 0.855,76 2.534,77 1.357,78 0.268,79 0.724,80 5.045,81 1.999,83 0.039,84 1.076,85 37,86 5,87 3.477,88 2.89,89 5.799,90 3.477,91 86.529,92 1.826,93 15,94 3,95 3,96 2,97 10.018,98 17,99 0.855,100 1.855,101 17,102 0.03,103 0.885,104 5,105 0.87,107 2,108 91.743,109 -0.086,110 2.026,111 1.562,112 1.59,113 1.573,114 1.754,115 2,116 4.3,117 0.278,118 0.499,119 31.931,120 0.809,122 4.835,123 7.046} {0 CHEMBL248676,1 -0.015,2 1.047,3 0.744,4 -0.08,5 0.4,8 0.097,10 0.016,12 0.003,20 0.8,21 0.4,22 51.384,23 3.464,24 44.313,25 0.096,29 0.495,30 0.013,31 0.29,32 0.226,33 7,34 1.6,35 0.335,36 0.978,37 0.903,38 0.736,39 3.237,40 2.875,41 1.572,42 0.021,43 0.474,44 54.229,45 0.028,46 0.75,47 1.582,48 0.052,49 -0.09,51 40,52 2.085,56 0.047,57 0.011,58 1.952,59 2.028,60 6,61 0.808,62 0.195,63 7.187,64 7.421,65 7.783,66 134.21,67 2.574,68 0.445,69 2.129,70 0.71,74 0.195,75 0.965,76 2.403,77 1.518,78 0.296,79 0.704,80 3.996,81 2.047,82 1,83 0.08,84 0.879,85 18,86 2,87 3.705,88 4.475,89 6.43,90 3.705,91 61.573,92 1.942,93 17,94 4,95 5,96 3,97 12.167,98 21,99 0.965,100 1.937,101 23,102 0.031,103 1.034,104 6,105 0.68,106 1,107 5,108 114.92,109 -0.121,110 0.754,111 1.532,112 1.717,113 1.672,114 1.897,115 2,116 12.701,117 0.419,118 0.456,119 22.814,120 0.893,122 5.054,123 7.721} {0 CHEMBL248706,1 0.039,2 0.978,3 1.071,4 -0.091,5 1.2,7 0.325,8 1.868,9 0.653,10 2.012,11 1.001,12 2.201,13 1.37,14 2.421,15 1.754,16 2.666,17 2.143,18 2.934,19 2.535,20 2.293,21 1.2,22 64.686,23 3.808,24 50.29,25 0.091,27 -0.583,29 1.863,30 0.039,31 0.298,32 0.226,33 10,34 6.545,35 0.333,36 0.984,37 0.824,38 0.753,39 3.503,40 3.04,41 1.519,42 0.024,43 0.538,44 50.011,45 0.008,46 0.621,47 1.483,48 0.211,49 -0.191,51 41.2,52 1.993,56 0.047,57 0.012,58 1.91,59 2.013,60 10,61 0.923,62 0.476,63 6.691,64 7.063,65 7.421,66 105.614,67 2.847,68 0.482,69 1.977,70 0.581,74 0.476,75 0.916,76 2.528,77 1.414,78 0.292,79 0.723,80 5.165,81 2.012,82 1,83 0.017,84 0.954,85 42,86 1,87 3.64,88 3.563,89 6.071,90 3.64,92 1.832,93 16,94 3,95 3,96 3,97 10.946,98 18,99 0.916,100 1.885,101 18,102 0.029,103 1.401,104 5,105 0.8,106 1,107 4,108 119.41,109 -0.03,110 1.05,111 1.554,112 1.71,113 1.662,114 1.892,115 2,116 8.647,117 0.33,118 0.465,119 28.516,120 0.866,122 4.873,123 5.032} {0 CHEMBL248707,1 -0.006,2 0.996,3 1.071,4 -0.039,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 61.298,23 3.937,24 69.458,25 0.091,27 -0.525,29 1.27,30 0.032,31 0.309,32 0.274,33 9,34 3.56,35 0.305,36 0.987,37 0.998,38 0.899,39 3.503,40 3.073,41 1.658,42 0.023,43 0.518,44 69.536,45 -0.055,46 0.621,47 1.492,48 0.115,49 -0.028,51 38.8,52 1.985,56 0.053,57 0.013,58 1.91,59 2.015,60 8,61 0.885,62 0.276,63 6.752,64 7.041,65 7.424,66 118.895,67 2.859,68 0.449,69 2.031,70 0.581,74 0.276,75 0.951,76 2.55,77 1.474,78 0.291,79 0.725,80 5.993,81 2.018,82 1,83 0.057,84 0.863,85 42,86 1,87 3.812,88 3.633,89 6.044,90 3.812,92 1.822,93 16,94 3,95 3,96 3,97 11.016,98 18,99 0.951,100 1.885,101 18,102 0.034,103 0.815,104 5,105 0.68,106 1,107 5,108 104.674,109 -0.076,110 1.07,111 1.559,112 1.721,113 1.718,114 1.896,115 3,116 8.564,117 0.465,118 0.506,119 25.761,120 0.893,122 4.818,123 5.114} {0 CHEMBL248897,1 0.07,2 0.991,3 0.844,4 -0.064,5 0.98,8 1.396,10 1.28,12 1.194,14 1.123,16 1.062,18 1.01,20 1.96,21 0.98,22 41.07,23 3,24 36.145,25 0.093,27 -0.488,29 1.617,30 0.036,31 0.298,32 0.204,33 6,34 5.28,35 0.322,36 0.934,37 1.009,38 0.867,39 2.984,40 2.858,41 1.323,42 0.02,43 0.363,44 40.989,45 -0.022,46 0.72,47 1.483,48 0.196,49 0.005,50 5.203,51 42.9,52 2.062,54 1,55 1,56 0.046,57 0.011,58 1.886,59 1.993,60 6,61 0.853,62 0.161,63 6.543,64 6.911,65 7.273,66 102.49,67 2.632,68 0.545,69 1.963,70 0.667,74 0.208,75 0.961,76 2.32,77 1.5,78 0.312,79 0.706,80 4.534,81 1.993,82 1,83 0.037,84 0.833,85 14,86 1,87 3.583,88 3.41,89 5.852,90 3.583,92 1.948,93 16,94 3,95 3,96 3,97 10.463,98 18,99 0.97,100 1.861,101 18,102 0.021,103 0.928,104 4,105 0.8,106 1,107 4,108 117.144,109 -0.135,110 0.891,111 1.49,112 1.701,113 1.654,114 1.873,115 2,116 8.584,117 0.276,118 0.391,119 18.71,120 0.909,122 4.725,123 5.569} {0 CHEMBL248898,1 0.041,2 0.982,3 1.059,4 -0.145,5 1.94,7 1.668,8 3.063,9 3.13,10 4.16,11 4.539,12 5.39,13 5.912,14 6.672,15 7.263,16 7.977,17 8.602,18 9.292,19 9.936,20 3.348,21 1.94,22 53.678,23 3.742,24 50.29,25 0.088,27 -0.556,29 2.327,30 0.065,31 0.3,32 0.217,33 7,34 8.551,35 0.327,36 0.926,37 0.95,38 0.835,39 3.503,40 2.953,41 1.47,42 0.022,43 0.435,44 56.945,45 -0.016,46 0.643,47 1.485,48 0.285,49 -0.073,51 41.7,52 2.013,56 0.049,57 0.013,58 1.902,59 2.008,60 6,61 0.897,62 0.24,63 6.673,64 6.989,65 7.377,66 105.614,67 2.804,68 0.474,69 1.975,70 0.6,74 0.281,75 0.95,76 2.591,77 1.464,78 0.301,79 0.718,80 5.14,81 2.008,82 1,83 0.019,84 0.865,85 31,86 1,87 3.621,88 3.544,89 5.96,90 3.621,92 1.867,93 16,94 3,95 3,96 3,97 10.85,98 18,99 0.957,100 1.874,101 18,102 0.027,103 1.039,104 4,105 0.8,106 1,107 5,108 116.876,109 -0.191,110 0.959,111 1.524,112 1.708,113 1.66,114 1.891,115 2,116 8.606,117 0.3,118 0.432,119 23.006,120 0.901,122 4.802,123 5.745} {0 CHEMBL249097,1 0.084,2 0.977,3 0.795,4 -0.078,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 43.668,23 2.915,24 67.828,25 0.096,27 -0.501,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.903,37 0.948,38 0.789,39 3.082,40 2.862,41 1.44,42 0.019,43 0.353,44 46.706,45 0.019,46 0.72,47 1.487,48 0.132,49 -0.018,51 42.9,52 2.038,56 0.047,57 0.012,58 1.903,59 2.001,60 8,61 0.812,62 0.161,63 6.559,64 6.938,65 7.278,66 102.49,67 2.563,68 0.464,69 1.999,70 0.667,74 0.161,75 0.97,76 2.379,77 1.49,78 0.304,79 0.712,80 4.321,81 2.003,82 1,83 0.079,84 0.799,85 18,86 1,87 3.624,88 3.437,89 5.879,90 3.624,92 1.899,93 16,94 3,95 3,96 3,97 10.491,98 18,99 0.97,100 1.879,101 18,102 0.027,103 0.95,104 5,105 0.8,106 1,107 5,108 94.727,109 -0.12,110 0.939,111 1.505,112 1.704,113 1.656,114 1.876,115 2,116 8.54,117 0.212,118 0.442,119 20.453,120 0.909,122 4.751,123 7.886} {0 CHEMBL249098,1 0.129,2 0.982,3 0.757,4 0.017,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 39.828,23 2.828,24 67.828,25 0.092,27 -0.501,29 1.27,30 0.038,31 0.301,32 0.212,33 6,34 3.56,35 0.316,36 0.896,37 1.117,38 0.949,39 2.957,40 2.802,41 1.347,42 0.019,43 0.358,44 43.723,45 -0.095,46 0.75,47 1.486,48 0.137,49 0.01,51 43.6,52 2.064,56 0.049,57 0.012,58 1.884,59 1.989,60 6,61 0.773,62 0.051,63 6.521,64 6.875,65 7.238,66 102.49,67 2.557,68 0.483,69 1.993,70 0.692,74 0.103,75 0.981,76 2.262,77 1.531,78 0.315,79 0.706,80 4.297,81 1.99,82 1,83 0.089,84 0.785,85 11,86 1,87 3.57,88 3.383,89 5.816,90 3.57,92 1.946,93 16,94 3,95 3,96 3,97 10.338,98 18,99 0.99,100 1.858,101 18,102 0.024,103 0.936,104 4,105 0.8,106 1,107 5,108 101.018,109 -0.048,110 1.006,111 1.485,112 1.699,113 1.653,114 1.869,115 2,116 8.477,117 0.209,118 0.405,119 17.656,120 0.923,122 4.698,123 6.886} {0 CHEMBL249316,1 0.116,2 1.012,3 0.795,4 -0.072,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 56.083,23 2.915,24 25.145,25 0.094,27 -0.549,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.696,37 0.708,38 0.654,39 3.238,40 2.893,41 1.44,42 0.018,43 0.568,44 59.166,45 0.031,46 0.72,47 1.486,48 0.132,49 -0.007,51 44.7,52 2.038,56 0.047,57 0.012,58 1.877,59 1.991,60 6,61 0.772,62 0.053,63 6.552,64 6.948,65 7.262,66 102.49,67 2.726,68 0.552,69 2.004,70 0.667,74 0.053,75 0.99,76 2.538,77 1.48,78 0.309,79 0.712,80 4.28,81 1.984,82 1,83 0.072,84 0.772,85 18,86 1,87 3.626,88 3.428,89 5.879,90 3.626,92 1.899,93 16,94 3,95 3,96 3,97 10.483,98 18,99 0.99,100 1.851,101 18,102 0.027,103 0.996,104 5,105 0.77,106 1,107 3,108 109.784,109 -0.092,110 0.872,111 1.526,112 1.698,113 1.652,114 1.869,115 1,116 8.247,117 0.314,118 0.445,119 16.304,120 0.921,122 4.751,123 5.959} {0 CHEMBL249317,1 0.084,2 0.986,3 0.819,4 -0.055,5 0.4,8 0.097,10 0.016,12 0.003,20 0.8,21 0.4,22 54.605,23 3.391,24 86.996,25 0.094,29 0.495,30 0.014,31 0.303,32 0.268,33 6,34 1.6,35 0.321,36 0.897,37 0.896,38 0.755,39 3.082,40 2.856,41 1.648,42 0.022,43 0.494,44 60.09,45 0.023,46 0.692,47 1.494,48 0.057,49 -0.06,51 39.5,52 2.005,56 0.051,57 0.013,58 1.914,59 2.012,60 6,61 0.836,62 0.204,63 6.601,64 7.005,65 7.345,66 100.884,67 2.545,68 0.446,69 2.06,70 0.643,74 0.204,75 0.962,76 2.371,77 1.51,78 0.295,79 0.721,80 4.71,81 2.023,82 1,83 0.084,84 0.799,85 27,86 2,87 3.676,88 3.527,89 5.946,90 3.676,92 1.846,93 16,94 3,95 3,96 3,97 10.667,98 18,99 0.962,100 1.889,101 18,102 0.033,103 0.968,104 5,105 0.8,106 1,107 5,108 119.679,109 -0.114,110 0.763,111 1.521,112 1.711,113 1.668,114 1.885,115 3,116 8.446,117 0.4,118 0.51,119 22.793,120 0.899,122 4.802,123 8.071} {0 CHEMBL249318,1 0.113,2 1.021,3 0.819,4 -0.07,5 0.4,8 0.097,10 0.016,12 0.003,20 0.8,21 0.4,22 67.4,23 3.391,24 44.313,25 0.091,29 0.495,30 0.014,31 0.303,32 0.268,33 6,34 1.6,35 0.321,36 0.7,37 0.73,38 0.681,39 3.238,40 2.889,41 1.648,42 0.021,43 0.671,44 76.363,45 0.022,46 0.692,47 1.493,48 0.057,49 -0.06,51 41,52 2.005,56 0.051,57 0.013,58 1.881,59 2.001,60 5,61 0.804,62 0.103,63 6.594,64 7.014,65 7.33,66 100.884,67 2.722,68 0.528,69 2.065,70 0.643,74 0.103,75 0.981,76 2.518,77 1.5,78 0.3,79 0.721,80 4.669,81 1.998,82 1,83 0.075,84 0.799,85 27,86 2,87 3.678,88 3.518,89 5.946,90 3.678,92 1.846,93 16,94 3,95 3,96 3,97 10.658,98 18,99 0.981,100 1.854,101 18,102 0.033,103 1.027,104 5,105 0.77,106 1,107 3,108 134.736,109 -0.087,110 0.741,111 1.543,112 1.705,113 1.663,114 1.877,115 2,116 8.152,117 0.493,118 0.514,119 18.066,120 0.909,122 4.802,123 6.456} {0 CHEMBL249514,1 0.026,2 1.035,3 0.704,4 -0.111,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 40.839,23 3,24 25.145,25 0.096,27 -0.486,29 1.27,30 0.033,31 0.287,32 0.2,33 6,34 3.56,35 0.335,36 0.953,37 0.979,38 0.836,39 3.116,40 2.91,41 1.352,42 0.02,43 0.365,44 38.285,45 0.013,46 0.778,47 1.567,48 0.119,49 -0.071,51 43.2,52 2.12,56 0.049,57 0.011,58 1.909,59 2.013,60 6,61 0.828,62 0.154,63 7.177,64 7.393,65 7.78,66 121.174,67 2.681,68 0.465,69 2.072,70 0.733,74 0.154,75 0.972,76 2.353,77 1.528,78 0.309,79 0.696,80 3.794,81 2.011,82 1,83 0.031,84 0.912,85 11,86 1,87 3.662,88 4.328,89 6.344,90 3.662,91 65.76,92 2,93 17,94 4,95 5,96 3,97 11.964,98 21,99 0.972,100 1.883,101 23,102 0.025,103 1.044,104 5,105 0.8,106 1,107 4,108 102.082,109 -0.126,110 0.827,111 1.514,112 1.709,113 1.661,114 1.889,115 1,116 12.984,117 0.281,118 0.411,119 20.702,120 0.902,122 5.005,123 4.796} {0 CHEMBL249713,1 0.06,2 0.977,3 0.795,4 -0.13,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 45.959,23 2.915,24 67.828,25 0.093,27 -0.505,29 1.27,30 0.036,31 0.296,32 0.204,33 8,34 3.56,35 0.332,36 0.915,37 1.088,38 0.986,39 3.193,40 2.871,41 1.44,42 0.017,43 0.402,44 58.518,45 -0.02,46 0.72,47 1.491,48 0.132,49 -0.142,51 42.9,52 2.038,56 0.049,57 0.011,58 1.903,59 2.001,60 8,61 0.812,62 0.161,63 6.546,64 6.951,65 7.243,66 102.49,67 2.544,68 0.484,69 2.004,70 0.667,74 0.161,75 0.97,76 2.191,77 1.49,78 0.305,79 0.712,80 4.123,81 2.003,82 1,83 0.079,84 0.832,85 18,86 1,87 3.626,88 3.464,89 5.879,90 3.626,92 1.899,93 16,94 3,95 3,96 3,97 10.519,98 18,99 0.97,100 1.879,101 18,102 0.026,103 1.186,104 5,105 0.8,106 1,107 3,108 94.727,109 -0.131,110 0.931,111 1.511,112 1.704,113 1.657,114 1.876,115 2,116 8.514,117 0.212,118 0.431,119 20.472,120 0.909,122 4.764,123 7} {0 CHEMBL249916,1 0.008,2 1.005,3 0.795,4 -0.092,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 42.722,23 2.915,24 25.145,25 0.096,27 -0.512,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.894,37 0.904,38 0.784,39 3.127,40 2.882,41 1.44,42 0.019,43 0.366,44 50.292,45 0.006,46 0.72,47 1.487,48 0.132,49 -0.02,51 43.9,52 2.038,56 0.047,57 0.012,58 1.903,59 2.001,60 8,61 0.823,62 0.165,63 6.559,64 6.938,65 7.278,66 102.49,67 2.685,68 0.491,69 1.999,70 0.667,74 0.165,75 0.969,76 2.488,77 1.47,78 0.303,79 0.712,80 4.309,81 2.003,82 1,83 0.06,84 0.801,85 18,86 1,87 3.624,88 3.437,89 5.879,90 3.624,92 1.899,93 16,94 3,95 3,96 3,97 10.491,98 18,99 0.969,100 1.878,101 18,102 0.027,103 0.91,104 5,105 0.8,106 1,107 4,108 103.848,109 -0.132,110 0.951,111 1.516,112 1.704,113 1.656,114 1.876,115 1,116 8.475,117 0.234,118 0.442,119 19.31,120 0.907,122 4.751,123 6.569} {0 CHEMBL249917,1 0.038,2 0.986,3 0.881,4 -0.138,5 0.98,8 1.396,10 1.28,12 1.194,14 1.123,16 1.062,18 1.01,20 1.96,21 0.98,22 41.163,23 3.082,24 36.145,25 0.097,27 -0.488,29 1.617,30 0.035,31 0.296,32 0.214,33 8,34 5.28,35 0.329,36 0.938,37 0.875,38 0.748,39 3.106,40 2.875,41 1.42,42 0.022,43 0.331,44 44.127,45 0.06,46 0.692,47 1.483,48 0.189,49 -0.023,50 5.258,51 42.2,52 2.037,54 1,55 1,56 0.044,57 0.011,58 1.904,59 2.003,60 8,61 0.884,62 0.256,63 6.58,64 6.972,65 7.312,66 102.49,67 2.659,68 0.525,69 1.969,70 0.643,74 0.256,75 0.953,76 2.485,77 1.462,78 0.302,79 0.712,80 4.579,81 2.005,82 1,83 0.033,84 0.837,85 21,86 1,87 3.626,88 3.454,89 5.932,90 3.626,92 1.902,93 16,94 3,95 3,96 3,97 10.6,98 18,99 0.953,100 1.88,101 18,102 0.024,103 0.947,104 5,105 0.8,106 1,107 4,108 110.854,109 -0.186,110 0.97,111 1.505,112 1.704,113 1.657,114 1.879,115 2,116 8.648,117 0.277,118 0.429,119 21.614,120 0.898,122 4.777,123 7.066} {0 CHEMBL249918,1 0.067,2 1.009,3 0.795,4 -0.066,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 44.26,23 2.915,24 25.145,25 0.096,27 -0.489,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.91,37 1.006,38 0.792,39 3.07,40 2.857,41 1.44,42 0.019,43 0.334,44 43.306,45 0.033,46 0.72,47 1.487,48 0.132,49 -0.024,51 41.9,52 2.038,56 0.047,57 0.012,58 1.907,59 2.006,60 8,61 0.812,62 0.204,63 6.559,64 6.938,65 7.278,66 135.387,67 2.543,68 0.435,69 1.999,70 0.667,74 0.204,75 0.962,76 2.26,77 1.49,78 0.303,79 0.712,80 4.321,81 2.009,82 1,83 0.09,84 0.794,85 18,86 1,87 3.624,88 3.437,89 5.879,90 3.624,92 1.899,93 16,94 3,95 3,96 3,97 10.491,98 18,99 0.962,100 1.881,101 18,102 0.027,103 1.011,104 5,105 0.68,106 1,107 5,108 130.381,109 -0.111,110 0.928,111 1.503,112 1.705,113 1.657,114 1.88,115 1,116 8.606,117 0.196,118 0.442,119 21.579,120 0.903,122 4.751,123 7.013} {0 CHEMBL250322,1 0.105,2 0.977,3 0.795,4 -0.105,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 42.079,23 2.915,24 67.828,25 0.091,27 -0.501,29 1.27,30 0.036,31 0.298,32 0.222,33 6,34 3.56,35 0.327,36 0.878,37 1.002,38 0.853,39 3.055,40 2.894,41 1.44,42 0.021,43 0.349,44 49.611,45 -0.022,46 0.72,47 1.482,48 0.132,49 -0.058,51 42.9,52 2.038,56 0.047,57 0.013,58 1.902,59 2,60 6,61 0.812,62 0.161,63 6.565,64 6.936,65 7.296,66 102.49,67 2.656,68 0.475,69 1.998,70 0.667,74 0.161,75 0.97,76 2.323,77 1.49,78 0.304,79 0.712,80 4.321,81 2.003,82 1,83 0.079,84 0.754,85 18,86 2,87 3.64,88 3.4,89 5.879,90 3.64,92 1.899,93 16,94 3,95 3,96 3,97 10.454,98 18,99 0.97,100 1.878,101 18,102 0.027,103 1.121,104 5,105 0.8,106 1,107 5,108 94.727,109 -0.139,110 0.929,111 1.506,112 1.708,113 1.66,114 1.88,115 2,116 8.514,117 0.212,118 0.444,119 20.824,120 0.909,122 4.751,123 6.721} {0 CHEMBL250323,1 0.118,2 0.986,3 0.795,4 -0.114,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 39.446,23 2.915,24 67.828,25 0.096,27 -0.506,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.915,37 0.974,38 0.869,39 3.198,40 2.878,41 1.44,42 0.019,43 0.41,44 44.146,45 -0.012,46 0.72,47 1.487,48 0.132,49 -0.063,51 43.6,52 2.038,56 0.047,57 0.012,58 1.88,59 1.977,60 6,61 0.695,62 0.051,63 6.559,64 6.938,65 7.278,66 148.444,67 2.57,68 0.486,69 1.999,70 0.667,74 0.051,75 0.99,76 2.474,77 1.49,78 0.295,79 0.712,80 4.541,81 1.977,82 1,83 0.09,84 0.787,85 18,86 1,87 3.624,88 3.437,89 5.879,90 3.624,92 1.899,93 16,94 3,95 3,96 3,97 10.491,98 18,99 0.99,100 1.86,101 18,102 0.027,103 1.017,104 5,105 0.77,106 1,107 4,108 94.597,109 -0.109,110 0.895,111 1.522,112 1.699,113 1.654,114 1.862,115 2,116 8.508,117 0.234,118 0.442,119 28.166,120 0.923,122 4.751,123 7.387} {0 CHEMBL250324,1 0.065,2 0.977,3 0.795,4 -0.088,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 41.387,23 2.915,24 67.828,25 0.094,27 -0.497,29 1.27,30 0.036,31 0.299,32 0.222,33 8,34 3.56,35 0.324,36 0.917,37 0.963,38 0.88,39 3.078,40 2.865,41 1.44,42 0.018,43 0.35,44 52.74,45 -0.016,46 0.72,47 1.486,48 0.132,49 -0.089,51 42.9,52 2.038,56 0.047,57 0.012,58 1.903,59 2.001,60 10,61 0.812,62 0.161,63 6.552,64 6.948,65 7.262,66 102.49,67 2.585,68 0.464,69 2.004,70 0.667,74 0.161,75 0.97,76 2.367,77 1.49,78 0.304,79 0.712,80 4.321,81 2.003,82 1,83 0.079,84 0.83,85 18,86 1,87 3.626,88 3.428,89 5.879,90 3.626,92 1.899,93 16,94 3,95 3,96 3,97 10.483,98 18,99 0.97,100 1.879,101 18,102 0.027,103 1.019,104 5,105 0.8,106 1,107 4,108 94.727,109 -0.11,110 0.889,111 1.507,112 1.703,113 1.656,114 1.876,115 2,116 8.558,117 0.212,118 0.445,119 20.439,120 0.909,122 4.751,123 7.398} {0 CHEMBL250340,1 0.035,2 1.035,3 0.704,4 -0.111,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 37.973,23 3,24 25.145,25 0.094,27 -0.486,29 1.27,30 0.033,31 0.287,32 0.2,33 6,34 3.56,35 0.335,36 0.937,37 0.963,38 0.886,39 3.11,40 2.913,41 1.352,42 0.022,43 0.364,44 39.485,45 -0.023,46 0.778,47 1.567,48 0.119,49 -0.071,51 43.2,52 2.12,56 0.053,57 0.012,58 1.909,59 2.013,60 6,61 0.828,62 0.154,63 7.171,64 7.399,65 7.779,66 121.174,67 2.69,68 0.465,69 2.071,70 0.733,74 0.154,75 0.972,76 2.37,77 1.528,78 0.309,79 0.696,80 3.794,81 2.011,82 1,83 0.031,84 0.928,85 11,86 1,87 3.664,88 4.332,89 6.356,90 3.664,91 65.76,92 2,93 17,94 4,95 5,96 3,97 11.968,98 21,99 0.972,100 1.883,101 23,102 0.025,103 1.044,104 5,105 0.8,106 1,107 4,108 102.082,109 -0.126,110 0.95,111 1.513,112 1.711,113 1.662,114 1.894,115 1,116 13.014,117 0.281,118 0.413,119 20.702,120 0.902,122 5.005,123 5.745} {0 CHEMBL250542,1 0.143,2 1.044,3 0.646,4 -0.07,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 37.337,23 2.915,24 25.145,25 0.093,27 -0.492,29 1.27,30 0.034,31 0.288,32 0.19,33 6,34 3.56,35 0.33,36 0.818,37 1.001,38 0.917,39 3.006,40 2.877,41 1.239,42 0.019,43 0.388,44 39.295,45 -0.029,46 0.808,47 1.573,48 0.123,49 -0.095,51 42.5,52 2.148,56 0.044,57 0.01,58 1.907,59 2.007,60 6,61 0.734,62 0.05,63 7.1,64 7.294,65 7.717,66 152.356,67 2.646,68 0.475,69 2.072,70 0.759,74 0.05,75 0.991,76 2.323,77 1.538,78 0.314,79 0.69,80 3.695,81 2.006,82 1,83 0.087,84 0.811,85 6,86 1,87 3.66,88 4.312,89 6.283,90 3.66,91 63.512,92 2.053,93 16,94 4,95 5,96 3,97 11.834,98 21,99 0.991,100 1.881,101 23,102 0.023,103 1.072,104 5,105 0.75,106 1,107 4,108 93.686,109 -0.095,110 0.898,111 1.502,112 1.707,113 1.659,114 1.884,115 1,116 16.346,117 0.259,118 0.379,119 16.996,120 0.912,122 4.958,123 5.357} {0 CHEMBL250543,1 0.056,2 1.039,3 0.63,4 -0.105,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 38.764,23 2.915,24 25.145,25 0.101,27 -0.487,29 1.27,30 0.033,31 0.288,32 0.167,33 7,34 3.56,35 0.332,36 0.95,37 1.064,38 0.867,39 3.113,40 2.874,41 1.218,42 0.017,43 0.316,44 38.563,45 -0.031,46 0.815,47 1.607,48 0.119,49 -0.055,51 46.5,52 2.142,56 0.041,57 0.01,58 1.913,59 2.028,60 8,61 0.771,62 0.047,63 7.172,64 7.592,65 7.776,66 119.275,67 2.583,68 0.491,69 2.067,70 0.767,74 0.047,75 0.991,76 2.244,77 1.574,78 0.319,79 0.69,80 3.862,81 2.021,82 1,83 0.062,84 0.888,85 6,86 1,87 3.65,88 4.634,89 6.358,90 3.65,92 2.051,93 19,94 4,95 5,96 4,97 12.271,98 22,99 0.991,100 1.887,101 24,102 0.021,103 1.072,104 5,105 0.77,106 1,107 4,108 113.067,109 -0.129,110 0.932,111 1.496,112 1.718,113 1.669,114 1.899,115 1,116 13.054,117 0.199,118 0.35,119 18.32,120 0.916,122 4.997,123 6.252} {0 CHEMBL250902,1 0.051,2 1.033,3 0.704,4 -0.154,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 39.911,23 3,24 25.145,25 0.098,27 -0.487,29 1.27,30 0.033,31 0.285,32 0.183,33 6,34 3.56,35 0.339,36 0.916,37 1.027,38 0.837,39 3.203,40 2.896,41 1.352,42 0.018,43 0.343,44 41.998,46 0.778,47 1.574,48 0.119,49 -0.024,51 43.2,52 2.12,56 0.049,57 0.01,58 1.91,59 2.013,60 6,61 0.817,62 0.154,63 7.172,64 7.402,65 7.768,66 120.929,67 2.651,68 0.475,69 2.072,70 0.733,74 0.154,75 0.972,76 2.366,77 1.509,78 0.307,79 0.696,80 3.649,81 2.012,82 1,83 0.042,84 0.85,85 11,86 1,87 3.656,88 4.381,89 6.366,90 3.656,91 58.051,92 2,93 17,94 4,95 5,96 3,97 12.016,98 21,99 0.972,100 1.885,101 23,102 0.024,103 0.987,104 5,105 0.8,106 1,107 4,108 104.655,109 -0.225,110 0.875,111 1.514,112 1.71,113 1.661,114 1.892,115 1,116 12.985,117 0.252,118 0.394,119 19.566,120 0.902,122 5.02,123 5.796} {0 CHEMBL251096,1 -0.051,2 1.025,3 0.744,4 -0.177,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 40.161,23 3.082,24 25.145,25 0.101,27 -0.486,29 1.27,30 0.032,31 0.284,32 0.194,33 9,34 3.56,35 0.343,36 1.011,37 0.903,38 0.747,39 3.288,40 2.896,41 1.432,42 0.021,43 0.31,44 43.514,45 0.047,46 0.75,47 1.572,48 0.115,49 -0.048,51 42.6,52 2.094,56 0.05,57 0.01,58 1.912,59 2.018,60 8,61 0.848,62 0.245,63 7.23,64 7.479,65 7.802,66 120.929,67 2.718,68 0.458,69 2.074,70 0.71,74 0.245,75 0.956,76 2.501,77 1.473,78 0.298,79 0.703,80 3.747,81 2.015,82 1,83 0.037,84 0.929,85 18,86 1,87 3.663,88 4.411,89 6.468,90 3.663,91 60.908,92 1.953,93 17,94 4,95 5,96 3,97 12.129,98 21,99 0.956,100 1.886,101 23,102 0.027,103 1.012,104 6,105 0.8,106 1,107 4,108 98.364,109 -0.215,110 0.953,111 1.529,112 1.711,113 1.662,114 1.893,115 1,116 13.089,117 0.253,118 0.426,119 22.654,120 0.892,122 5.059,123 5.553} {0 CHEMBL251548,1 0.051,2 1.041,3 0.704,4 -0.048,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 44.128,23 3,24 25.145,25 0.101,27 -0.489,29 1.27,30 0.033,31 0.288,32 0.2,33 7,34 3.56,35 0.332,36 0.97,37 1.059,38 0.873,39 3.171,40 2.889,41 1.352,42 0.018,43 0.4,44 37.734,45 -0.028,46 0.778,47 1.572,48 0.119,49 -0.052,51 43.2,52 2.12,56 0.05,57 0.01,58 1.907,59 2.008,60 4,61 0.795,62 0.154,63 7.188,64 7.389,65 7.764,66 136.061,67 2.633,68 0.446,69 2.071,70 0.733,74 0.154,75 0.972,76 2.367,77 1.519,78 0.307,79 0.696,80 3.794,81 2.007,82 1,83 0.064,84 0.93,85 11,86 4,87 3.653,88 4.364,89 6.366,90 3.653,91 57.997,92 2,93 17,94 4,95 5,96 3,97 12,98 21,99 0.972,100 1.881,101 23,102 0.025,103 1.041,104 5,105 0.8,106 1,107 4,108 93.686,109 -0.08,110 0.86,111 1.515,112 1.708,113 1.66,114 1.887,115 1,116 13.186,117 0.236,118 0.404,119 19.861,120 0.902,122 5.005,123 5.252} {0 CHEMBL251549,1 0.098,2 1.049,3 0.646,4 -0.063,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 36.672,23 2.915,24 25.145,25 0.096,27 -0.488,29 1.27,30 0.034,31 0.286,32 0.172,33 6,34 3.56,35 0.334,36 0.885,37 1.129,38 0.913,39 3.123,40 2.876,41 1.239,42 0.017,43 0.338,44 39.983,45 -0.048,46 0.808,47 1.577,48 0.123,49 -0.025,51 43.9,52 2.148,56 0.041,57 0.009,58 1.91,59 2.009,60 6,61 0.747,62 0.049,63 7.101,64 7.304,65 7.703,66 135.816,67 2.586,68 0.499,69 2.074,70 0.759,74 0.049,75 0.991,76 2.244,77 1.538,78 0.314,79 0.69,80 3.569,81 2.008,82 1,83 0.084,84 0.809,85 6,86 1,87 3.651,88 4.34,89 6.297,90 3.651,91 55.803,92 2.053,93 17,94 4,95 5,96 3,97 11.863,98 21,99 0.991,100 1.884,101 23,102 0.022,103 1.022,104 5,105 0.77,106 1,107 5,108 96.259,109 -0.117,110 0.984,111 1.504,112 1.707,113 1.659,114 1.884,115 1,116 12.707,117 0.228,118 0.357,119 17.842,120 0.914,122 4.974,123 7} {0 CHEMBL251758,1 0.119,2 1.04,3 0.704,4 0.012,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 43.509,23 3,24 25.145,25 0.099,27 -0.487,29 1.27,30 0.033,31 0.288,32 0.2,33 6,34 3.56,35 0.332,36 0.903,37 1.237,38 0.93,39 3.167,40 2.882,41 1.352,42 0.021,43 0.378,44 42.661,45 -0.084,46 0.778,47 1.571,48 0.119,49 0.033,51 43.2,52 2.12,56 0.047,57 0.011,58 1.911,59 2.008,60 6,61 0.784,62 0.154,63 7.17,64 7.381,65 7.757,66 135.816,67 2.595,68 0.463,69 2.068,70 0.733,74 0.154,75 0.972,76 2.342,77 1.5,78 0.303,79 0.696,80 3.794,81 2.01,82 1,83 0.076,84 0.817,85 11,86 1,87 3.651,88 4.344,89 6.397,90 3.651,91 58.66,92 2,93 17,94 4,95 5,96 3,97 11.956,98 21,99 0.972,100 1.885,101 23,102 0.025,103 0.94,104 6,105 0.8,106 1,107 5,108 96.871,109 -0.081,110 0.963,111 1.512,112 1.71,113 1.662,114 1.883,115 1,116 12.932,117 0.231,118 0.401,119 20.564,120 0.902,122 5.005,123 6.284} {0 CHEMBL251759,1 0.025,2 1.04,3 0.704,4 -0.106,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 38.471,23 3,24 25.145,25 0.097,27 -0.488,29 1.27,30 0.033,31 0.285,32 0.183,33 6,34 3.56,35 0.339,36 0.962,37 1.118,38 0.869,39 3.214,40 2.895,41 1.352,42 0.018,43 0.329,44 42.012,45 -0.046,46 0.778,47 1.568,48 0.119,49 -0.044,51 43.2,52 2.12,56 0.041,57 0.011,58 1.911,59 2.009,60 6,61 0.784,62 0.154,63 7.175,64 7.399,65 7.755,66 135.816,67 2.645,68 0.476,69 2.077,70 0.733,74 0.154,75 0.972,76 2.361,77 1.5,78 0.304,79 0.696,80 3.649,81 2.01,82 1,83 0.076,84 0.925,85 11,86 2,87 3.654,88 4.322,89 6.376,90 3.654,91 57.845,92 2,93 17,94 4,95 5,96 3,97 11.934,98 21,99 0.972,100 1.885,101 23,102 0.024,103 1.046,104 6,105 0.8,106 1,107 5,108 96.871,109 -0.147,110 0.909,111 1.519,112 1.711,113 1.663,114 1.885,115 1,116 12.96,117 0.231,118 0.391,119 20.249,120 0.902,122 5.02,123 7.26} {0 CHEMBL261849,1 0.011,2 0.969,3 0.862,4 -0.205,5 1.151,8 1.963,10 2.01,12 2.133,14 2.31,16 2.523,18 2.759,20 2.302,21 1.151,22 37.643,23 3,24 33,25 0.094,29 2.019,30 0.04,31 0.292,32 0.207,33 7,34 7.102,35 0.336,36 0.914,37 1.095,38 1.012,39 3.074,40 2.904,41 1.399,42 0.025,43 0.387,44 43.763,45 -0.108,46 0.667,47 1.437,48 0.245,49 -0.115,50 16.531,51 40.8,52 2.035,54 3,55 3,56 0.031,57 0.015,58 1.889,59 1.993,60 4,61 0.943,62 0.521,63 6.445,64 6.857,65 7.187,66 99.365,67 2.65,68 0.833,69 1.917,70 0.621,74 0.643,75 0.885,76 2.507,77 1.407,78 0.294,79 0.712,80 4.949,81 1.994,82 1,83 0.022,84 0.926,85 21,86 2,87 3.633,88 3.125,89 5.858,90 3.633,92 1.906,93 16,94 3,95 3,96 3,97 10.275,98 18,99 0.907,100 1.866,101 18,102 0.022,103 1.114,104 5,105 0.87,106 1,107 2,108 181.509,109 -0.206,110 0.824,111 1.488,112 1.725,113 1.685,114 1.906,115 3,116 7.978,117 0.345,118 0.442,119 25.704,120 0.862,122 4.785,123 5} {0 CHEMBL264406,1 -0.014,2 1.012,3 0.813,4 0.21,22 48.211,23 3.162,24 105.94,25 0.12,26 -0.206,28 2,31 0.276,32 0.185,33 10,35 0.353,36 1.088,37 1.485,38 1.19,39 3.175,40 2.9,41 1.666,42 0.029,43 0.302,44 27.542,45 -0.219,46 0.792,47 1.575,49 0.223,51 44.2,52 2.099,56 0.055,57 0.015,58 1.842,59 2.034,60 3,61 0.89,62 0.821,63 7.896,64 8.272,65 8.605,66 84.908,67 2.27,68 0.555,69 2.154,70 0.778,71 1,72 9,73 1,74 0.914,75 0.832,76 2.045,77 1.417,78 0.268,79 0.704,80 2.337,81 2.014,82 1,83 0.034,84 1.017,85 18,87 3.478,88 4.344,89 6.902,90 3.478,91 41.292,92 1.933,93 15,94 4,95 6,96 3,97 11.894,98 19,99 0.849,100 1.795,101 23,102 0.033,103 0.906,104 3,105 0.86,106 1,107 6,108 112.463,109 0.199,110 1.358,111 1.554,112 1.692,113 1.638,114 1.868,116 13.502,117 0.152,118 0.456,119 27.535,120 0.791,121 1,122 5.101,123 6.18} {0 CHEMBL306380,1 0.062,2 0.97,3 0.911,4 0.221,22 44.962,23 3.082,24 105.94,25 0.114,26 -0.179,28 2,31 0.287,32 0.239,33 7,35 0.341,36 1.015,37 1.527,38 1.16,39 3.094,40 2.67,41 1.761,42 0.037,43 0.284,44 26.614,45 -0.171,46 0.714,47 1.453,49 0.226,51 40,52 2.006,56 0.058,57 0.022,58 1.829,59 2.007,60 3,61 0.98,62 1.201,63 7.374,64 7.597,65 7.826,66 84.908,67 2.339,68 0.499,69 2.087,70 0.696,71 1,72 9,73 1,74 1.201,75 0.774,76 2.05,77 1.333,78 0.25,79 0.724,80 2.351,81 2.006,82 1,83 0.012,84 0.95,85 27,87 3.45,88 3.101,89 6.53,90 3.45,91 39.995,92 1.813,93 11,94 3,95 4,96 2,97 9.941,98 15,99 0.774,100 1.778,101 17,102 0.038,103 0.908,104 2,105 0.9,106 1,107 5,108 82.074,109 0.2,110 1.465,111 1.547,112 1.671,113 1.616,114 1.847,116 13.257,117 0.16,118 0.547,119 26.667,120 0.73,121 1,122 4.835,123 7.398} {0 CHEMBL307976,1 -0.126,2 0.969,3 0.749,4 -0.163,5 1.058,8 1.255,10 1.338,12 1.422,14 1.51,16 1.599,18 1.69,20 2.117,21 1.058,22 7.243,23 2.739,24 25.145,25 0.088,27 -0.151,28 1,29 1.176,30 0.053,31 0.297,32 0.275,33 4,34 2.117,35 0.347,36 1.07,37 1.266,38 1.431,39 3.14,40 2.785,41 1.557,42 0.024,43 0.058,44 49.659,45 0.005,46 0.579,47 1.328,48 0.106,49 0.054,51 38.9,52 1.906,56 0.078,57 0.018,58 1.59,59 1.748,60 1,61 0.908,62 0.973,63 5.583,64 5.915,65 6.037,66 67.693,67 2.334,68 0.444,69 2.012,70 0.55,74 0.973,75 0.812,76 2.147,77 1.263,78 0.243,79 0.745,80 2.949,81 1.748,83 0.062,84 1.074,85 37,86 1,87 2.898,88 2.001,89 5.343,90 2.898,91 55.058,92 1.701,93 9,94 2,95 2,96 1,97 8.095,98 11,99 0.812,100 1.572,101 11,102 0.037,103 0.969,104 4,105 0.9,108 70.226,109 -0.168,110 2.03,111 1.589,112 1.356,113 1.309,114 1.581,115 1,116 4.068,117 0.153,118 0.592,119 22.908,120 0.771,122 4.49,123 5.18} {0 CHEMBL334333,1 0.379,2 0.923,3 1.455,4 0.132,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 77.503,23 4.243,24 167.23,25 0.075,26 -0.613,27 -0.946,28 3,29 2.466,30 0.084,31 0.312,32 0.308,33 4,34 7.222,35 0.314,36 0.641,37 1.893,38 2.272,39 3.625,40 3.222,41 1.764,42 0.033,43 0.682,44 98.583,45 -0.321,46 0.44,47 1.313,48 0.278,49 0.177,50 5.177,51 37.8,52 1.875,53 1,54 1,55 1,56 0.079,57 0.019,58 1.698,59 1.908,61 0.94,62 0.951,63 5.859,64 6.154,65 6.267,66 52.807,67 3.18,68 0.422,69 1.915,70 0.423,71 1,72 9,73 1,74 0.951,75 0.827,76 2.787,77 1.19,78 0.225,79 0.751,80 5.494,81 1.915,83 0.003,84 0.761,85 69,86 5,87 3.217,88 2.077,89 5.513,90 3.217,91 78.237,92 1.676,93 9,94 2,95 2,96 1,97 8.709,98 11,99 0.827,100 1.65,101 11,102 0.041,103 0.761,104 3,105 1,108 50.697,109 0.097,110 2.099,111 1.617,112 1.586,113 1.567,114 1.742,115 3,116 4.201,117 0.419,118 0.61,119 36.282,120 0.791,121 1,122 4.571,123 5.018} {0 CHEMBL334341,1 0.271,2 0.905,3 1.538,4 0.169,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 131.301,23 4.899,24 167.23,25 0.084,26 -0.607,27 -0.822,28 3,29 2.466,30 0.073,31 0.312,32 0.3,33 4,34 7.222,35 0.317,36 0.816,37 1.66,38 1.853,39 3.629,40 3.297,41 1.739,42 0.04,43 0.895,44 86.46,45 -0.25,46 0.379,47 1.312,48 0.241,49 0.243,50 5.247,51 36.7,52 1.855,53 1,54 1,55 1,56 0.076,57 0.019,58 1.698,59 1.908,61 1.096,62 1.651,63 6.08,64 6.319,65 6.568,66 52.807,67 3.182,68 0.392,69 1.865,70 0.367,71 1,72 9,73 1,74 1.651,75 0.72,76 2.789,77 1.086,78 0.187,79 0.756,80 6.349,81 1.915,83 -0.001,84 0.81,85 113,86 7,87 3.217,88 2.178,89 5.754,90 3.217,91 89.56,92 1.649,93 9,94 2,95 2,96 1,97 9.152,98 11,99 0.72,100 1.65,101 11,102 0.041,103 0.62,104 3,105 1,108 50.382,109 0.062,110 1.903,111 1.603,112 1.628,113 1.572,114 1.795,115 3,116 4.304,117 0.417,118 0.602,119 44.173,120 0.698,121 3,122 4.688,123 4.301} {0 CHEMBL336330,1 0.259,2 0.912,3 1.511,4 0.155,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 107.037,23 4.583,24 167.23,25 0.081,26 -0.603,27 -0.831,28 3,29 2.466,30 0.078,31 0.312,32 0.304,33 4,34 7.222,35 0.316,36 0.797,37 1.684,38 1.948,39 3.624,40 3.225,41 1.753,42 0.034,43 0.8,44 82.382,45 -0.248,46 0.407,47 1.314,48 0.258,49 0.229,50 5.221,51 37,52 1.864,53 1,54 1,55 1,56 0.077,57 0.019,58 1.698,59 1.908,61 1.062,62 1.117,63 5.949,64 6.24,65 6.429,66 52.807,67 3.18,68 0.397,69 1.89,70 0.393,71 1,72 9,73 1,74 1.117,75 0.806,76 2.789,77 1.13,78 0.204,79 0.754,80 5.848,81 1.915,83 -0.001,84 0.79,85 89,86 7,87 3.217,88 2.139,89 5.625,90 3.217,91 83.898,92 1.662,93 9,94 2,95 2,96 1,97 8.953,98 11,99 0.806,100 1.65,101 11,102 0.041,103 0.659,104 3,105 1,108 50.382,109 0.052,110 2.084,111 1.604,112 1.592,113 1.572,114 1.757,115 3,116 4.269,117 0.388,118 0.606,119 39.717,120 0.777,121 2,122 4.631,123 4.395} {0 CHEMBL336544,1 0.481,2 0.925,3 1.455,4 0.211,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 85.578,23 4.243,24 167.23,25 0.076,26 -0.623,27 -1.009,28 3,29 2.466,30 0.084,31 0.315,32 0.327,33 3,34 7.222,35 0.307,36 0.606,37 1.813,38 2.392,39 3.618,40 3.207,41 1.764,42 0.034,43 0.755,44 98.58,45 -0.413,46 0.44,47 1.308,48 0.278,49 0.218,50 5.16,51 38.1,52 1.875,53 1,54 1,55 1,56 0.077,57 0.019,58 1.698,59 1.908,60 1,61 0.86,62 0.906,63 5.856,64 6.142,65 6.295,66 52.807,67 3.179,68 0.433,69 1.916,70 0.423,71 1,72 9,73 1,74 0.906,75 0.832,76 2.801,77 1.2,78 0.225,79 0.751,80 5.922,81 1.915,83 0.007,84 0.61,85 69,86 6,87 3.218,88 2.042,89 5.522,90 3.218,91 79.846,92 1.676,93 9,94 2,95 2,96 1,97 8.674,98 11,99 0.832,100 1.65,101 11,102 0.042,103 0.716,104 3,105 0.93,108 51.012,109 0.173,110 1.612,111 1.621,112 1.583,113 1.566,114 1.736,115 3,116 4.172,117 0.462,118 0.628,119 39.595,120 0.793,121 1,122 4.555,123 4.301} {0 CHEMBL338159,1 -0.117,2 0.951,3 1.309,4 -0.094,5 1.656,7 1.195,8 2.617,9 2.324,10 3.348,11 3.407,12 4.204,13 4.464,14 5.132,15 5.504,16 6.1,17 6.531,18 7.087,19 7.551,20 2.912,21 1.656,22 57.207,23 3.536,24 50.29,25 0.087,27 -0.587,28 2,29 2.084,30 0.069,31 0.298,32 0.271,33 4,34 5.923,35 0.34,36 1.119,37 1.03,38 1.097,39 3.534,40 3.14,41 1.574,42 0.029,43 0.385,44 41.198,45 -0.039,46 0.478,47 1.324,48 0.247,49 0.058,51 37.2,52 1.898,53 1,56 0.072,57 0.014,58 1.59,59 1.814,60 1,61 0.966,62 0.878,63 5.82,64 6.087,65 6.31,66 70.818,67 2.789,68 0.461,69 1.943,70 0.458,74 0.878,75 0.838,76 2.334,77 1.239,78 0.247,79 0.745,80 4.15,81 1.782,83 0.021,84 1.143,85 53,86 3,87 3.007,88 2.101,89 5.602,90 3.007,91 70.241,92 1.704,93 9,94 2,95 2,96 1,97 8.595,98 11,99 0.838,100 1.573,101 11,102 0.034,103 1.008,104 4,105 0.93,107 1,108 50.001,109 -0.11,110 1.817,111 1.584,112 1.495,113 1.438,114 1.736,115 2,116 4.206,117 0.323,118 0.576,119 28.659,120 0.8,122 4.586,123 6.77} {0 CHEMBL338488,1 0.265,2 0.902,3 1.489,4 0.215,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 121.996,23 4.899,24 167.23,25 0.08,26 -0.717,27 -0.839,28 3,29 2.466,30 0.075,31 0.315,32 0.345,33 4,34 7.222,35 0.312,36 0.807,37 1.669,38 1.884,39 3.674,40 3.545,41 1.835,42 0.036,43 0.882,44 85.28,45 -0.239,46 0.393,47 1.313,48 0.249,49 0.246,50 5.232,51 36.8,52 1.842,53 1,54 1,55 1,56 0.082,57 0.021,58 1.698,59 1.908,61 1.079,62 1.335,63 5.992,64 6.28,65 6.501,66 52.807,67 3.183,68 0.382,69 1.895,70 0.379,71 1,72 9,73 2,74 1.335,75 0.771,76 2.844,77 1.107,78 0.196,79 0.76,80 6.109,81 1.915,83 -0.001,84 0.8,85 108,86 7,87 3.219,88 2.161,89 5.676,90 3.219,91 86.729,92 1.631,93 9,94 2,95 2,96 1,97 9.056,98 11,99 0.771,100 1.65,101 11,102 0.047,103 0.586,104 3,105 1,108 50.382,109 0.127,110 1.862,111 1.627,112 1.629,113 1.585,114 1.79,115 3,116 4.283,117 0.407,118 0.666,119 45.396,120 0.746,121 1,122 4.66,123 4.301} {0 CHEMBL340322,1 0.167,2 0.927,3 1.434,4 0.097,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 76.087,23 4.301,24 167.23,25 0.076,26 -0.604,27 -0.858,28 3,29 2.466,30 0.081,31 0.312,32 0.333,33 4,34 7.222,35 0.313,36 0.853,37 1.79,38 2.155,39 3.621,40 3.197,41 1.75,42 0.033,43 0.673,44 82.92,45 -0.323,46 0.423,47 1.309,48 0.267,49 0.198,50 5.201,51 37.5,52 1.859,53 1,54 1,55 1,56 0.083,57 0.02,58 1.698,59 1.908,60 1,61 0.937,62 1.282,63 5.915,64 6.237,65 6.376,66 98.761,67 3.175,68 0.395,69 1.919,70 0.407,71 1,72 9,73 1,74 1.282,75 0.77,76 2.797,77 1.154,78 0.207,79 0.756,80 5.856,81 1.915,83 0.002,84 1.098,85 86,86 8,87 3.218,88 2.082,89 5.635,90 3.218,91 82.491,92 1.651,93 9,94 2,95 2,96 1,97 8.809,98 11,99 0.77,100 1.65,101 11,102 0.043,103 0.708,104 4,105 1,108 43.961,109 0.118,110 1.213,111 1.623,112 1.586,113 1.568,114 1.741,115 3,116 4.241,117 0.409,118 0.643,119 39.084,120 0.739,121 1,122 4.616,123 5.62} {0 CHEMBL341026,1 0.309,2 0.904,3 1.455,4 0.218,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 89.788,23 4.243,24 179.001,25 0.072,26 -0.573,27 -0.682,28 3,29 2.466,30 0.087,31 0.318,32 0.28,33 2,34 7.222,35 0.296,36 0.71,37 1.854,38 2.184,39 3.596,40 3.183,41 1.707,42 0.035,43 0.709,44 73.166,45 -0.282,46 0.458,47 1.159,48 0.289,49 0.243,50 5.194,51 33.3,52 1.916,53 1,54 1,55 1,56 0.071,57 0.019,58 1.698,59 1.908,60 1,61 1.143,62 1.216,63 5.098,64 5.21,65 5.022,66 52.807,67 2.798,68 0.375,69 1.726,70 0.2,71 1,72 10,73 1,74 1.216,75 0.786,76 2.522,77 0.938,78 0.149,79 0.739,80 6.443,81 1.915,83 -0.002,84 0.727,85 41,86 6,87 2.917,88 1.033,89 5.014,90 2.917,91 77.761,92 1.745,93 3,94 2,95 2,96 1,97 7.518,98 11,99 0.786,100 1.65,101 11,102 0.035,103 0.651,105 1,108 12.826,109 0.106,110 2.347,111 1.579,112 1.608,113 1.586,114 1.78,115 3,116 4.242,117 0.397,118 0.542,119 39.932,120 0.766,121 2,122 4.218,123 4.301} {0 CHEMBL364623,1 0.128,2 0.987,3 0.65,4 -0.061,5 1.058,8 1.27,10 1.34,12 1.423,14 1.51,16 1.599,18 1.69,20 2.117,21 1.058,22 28.167,23 3,24 25.145,25 0.087,27 -0.253,28 2,29 1.27,30 0.039,31 0.295,32 0.241,33 4,34 2.917,35 0.334,36 0.859,37 1.173,38 1.099,39 3.208,40 2.967,41 1.516,42 0.025,43 0.307,44 48.118,45 0.058,46 0.68,47 1.438,48 0.108,49 0.026,51 41.5,52 2.015,56 0.062,57 0.015,58 1.812,59 1.995,60 1,61 0.826,62 0.348,63 6.383,64 6.74,65 6.943,66 86.378,67 2.647,68 0.516,69 1.999,70 0.63,74 0.348,75 0.935,76 2.379,77 1.4,78 0.271,79 0.719,80 4.329,81 1.977,82 1,83 0.015,84 1.058,85 26,86 3,87 3.763,88 3.069,89 5.828,90 3.763,91 71.909,92 1.852,93 13,94 3,95 3,96 2,97 10.071,98 17,99 0.935,100 1.764,101 17,102 0.03,103 1.047,104 3,105 0.8,106 1,108 55.739,109 -0.134,110 2.091,111 1.547,112 1.496,113 1.497,114 1.652,115 1,116 12.76,117 0.241,118 0.498,119 21.274,120 0.877,122 4.774,123 9.886} {0 CHEMBL398421,1 0.121,2 1.049,3 0.646,4 -0.082,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 38.239,23 2.915,24 25.145,25 0.096,27 -0.489,29 1.27,30 0.034,31 0.286,32 0.172,33 8,34 3.56,35 0.334,36 0.878,37 1.126,38 0.906,39 3.123,40 2.876,41 1.239,42 0.017,43 0.377,44 38.908,45 -0.044,46 0.808,47 1.577,48 0.123,49 -0.089,51 43.9,52 2.148,56 0.041,57 0.009,58 1.908,59 1.999,60 6,61 0.747,62 0.049,63 7.101,64 7.304,65 7.703,66 135.816,67 2.586,68 0.498,69 2.074,70 0.759,74 0.049,75 0.991,76 2.244,77 1.538,78 0.313,79 0.69,80 3.569,81 2.001,82 1,83 0.084,84 0.837,85 6,86 3,87 3.651,88 4.34,89 6.297,90 3.651,91 55.803,92 2.053,93 17,94 4,95 5,96 3,97 11.863,98 21,99 0.991,100 1.884,101 23,102 0.022,103 1.111,104 5,105 0.77,106 1,107 4,108 103.162,109 -0.12,110 1.004,111 1.504,112 1.709,113 1.661,114 1.876,115 1,116 12.885,117 0.228,118 0.357,119 17.352,120 0.914,122 4.974,123 5.854} {0 CHEMBL398422,1 -0.021,2 1.04,3 0.704,4 -0.103,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 40.1,23 3,24 25.145,25 0.099,27 -0.487,29 1.27,30 0.033,31 0.285,32 0.183,33 8,34 3.56,35 0.339,36 0.99,37 0.974,38 0.792,39 3.237,40 2.88,41 1.352,42 0.019,43 0.333,44 41.733,45 0.022,46 0.778,47 1.576,48 0.119,49 -0.049,51 43.2,52 2.12,56 0.043,57 0.01,58 1.911,59 2.015,60 8,61 0.784,62 0.154,63 7.163,64 7.378,65 7.74,66 135.816,67 2.59,68 0.479,69 2.077,70 0.733,74 0.154,75 0.972,76 2.413,77 1.5,78 0.304,79 0.696,80 3.649,81 2.014,82 1,83 0.076,84 0.906,85 11,86 1,87 3.652,88 4.381,89 6.389,90 3.652,91 58.66,92 2,93 17,94 4,95 5,96 3,97 11.993,98 21,99 0.972,100 1.886,101 23,102 0.024,103 1.04,104 6,105 0.8,106 1,107 5,108 89.968,109 -0.126,110 0.922,111 1.519,112 1.709,113 1.66,114 1.887,115 1,116 12.811,117 0.231,118 0.393,119 20.841,120 0.902,122 5.015,123 7.921} {0 CHEMBL398886,1 0.152,2 1.049,3 0.646,4 -0.049,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 37.687,23 2.915,24 25.145,25 0.093,27 -0.486,29 1.27,30 0.034,31 0.288,32 0.19,33 7,34 3.56,35 0.33,36 0.826,37 0.983,38 0.891,39 3.006,40 2.877,41 1.239,42 0.019,43 0.365,44 38.144,45 -0.009,46 0.808,47 1.573,48 0.123,49 -0.09,51 43.9,52 2.148,56 0.044,57 0.01,58 1.91,59 2.009,60 8,61 0.747,62 0.049,63 7.1,64 7.294,65 7.717,66 135.816,67 2.646,68 0.489,69 2.072,70 0.759,74 0.049,75 0.991,76 2.323,77 1.538,78 0.313,79 0.69,80 3.721,81 2.009,82 1,83 0.084,84 0.828,85 6,86 1,87 3.66,88 4.312,89 6.283,90 3.66,91 63.512,92 2.053,93 17,94 4,95 5,96 3,97 11.834,98 21,99 0.991,100 1.885,101 23,102 0.023,103 1.07,104 5,105 0.77,106 1,107 4,108 96.259,109 -0.08,110 0.919,111 1.502,112 1.709,113 1.662,114 1.884,115 1,116 12.64,117 0.228,118 0.379,119 18.324,120 0.914,122 4.958,123 5.523} {0 CHEMBL398894,1 0.097,2 1.056,3 0.704,4 -0.053,5 0.4,8 0.097,10 0.016,12 0.003,20 0.8,21 0.4,22 46.371,23 3.391,24 44.313,25 0.093,29 0.495,30 0.013,31 0.291,32 0.217,33 5,34 1.6,35 0.33,36 0.88,37 1.038,38 0.836,39 3.123,40 2.871,41 1.481,42 0.019,43 0.466,44 51.022,45 -0.023,46 0.778,47 1.583,48 0.053,49 -0.08,51 40.5,52 2.11,56 0.045,57 0.011,58 1.938,59 2.021,60 4,61 0.775,62 0.095,63 7.126,64 7.35,65 7.748,66 134.21,67 2.568,68 0.461,69 2.129,70 0.733,74 0.095,75 0.982,76 2.208,77 1.556,78 0.305,79 0.698,80 3.905,81 2.033,82 1,83 0.087,84 0.817,85 11,86 2,87 3.704,88 4.434,89 6.341,90 3.704,91 58.716,92 1.988,93 17,94 4,95 5,96 3,97 12.037,98 21,99 0.982,100 1.915,101 23,102 0.029,103 1.039,104 5,105 0.65,106 1,107 5,108 121.211,109 -0.112,110 0.8,111 1.518,112 1.715,113 1.671,114 1.893,115 2,116 12.596,117 0.411,118 0.425,119 19.789,120 0.904,122 5.015,123 7.481} {0 CHEMBL399064,1 0.094,2 1.002,3 0.795,4 -0.057,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 38.158,23 2.915,24 25.145,25 0.096,27 -0.489,29 1.27,30 0.036,31 0.299,32 0.222,33 7,34 3.56,35 0.324,36 0.895,37 0.955,38 0.803,39 3.133,40 2.885,41 1.44,42 0.019,43 0.323,44 42.154,45 0.033,46 0.72,47 1.487,48 0.132,49 -0.041,51 43.9,52 2.038,56 0.047,57 0.012,58 1.904,59 1.994,60 8,61 0.782,62 0.165,63 6.559,64 6.938,65 7.278,66 102.49,67 2.698,68 0.44,69 1.999,70 0.667,74 0.165,75 0.969,76 2.491,77 1.47,78 0.297,79 0.712,80 4.469,81 2,82 1,83 0.059,84 0.762,85 18,86 1,87 3.624,88 3.437,89 5.879,90 3.624,92 1.899,93 16,94 3,95 3,96 3,97 10.491,98 18,99 0.969,100 1.88,101 18,102 0.027,103 1.012,104 5,105 0.8,106 1,107 4,108 98.228,109 -0.126,110 0.917,111 1.517,112 1.704,113 1.657,114 1.871,115 1,116 8.602,117 0.211,118 0.442,119 20.454,120 0.907,122 4.751,123 6.42} {0 CHEMBL399381,1 0.04,2 0.994,3 0.905,4 -0.103,5 0.86,8 0.787,10 0.602,12 0.471,14 0.367,16 0.283,18 0.217,20 1.72,21 0.86,22 52.774,23 3.536,24 55.313,25 0.094,29 1.138,30 0.03,31 0.3,32 0.259,33 7,34 3.32,35 0.326,36 0.928,37 0.828,38 0.705,39 3.106,40 2.87,41 1.623,42 0.024,43 0.476,44 57.906,45 0.057,46 0.667,47 1.49,48 0.114,49 -0.062,50 5.245,51 39.1,52 2.005,54 1,55 1,56 0.048,57 0.012,58 1.916,59 2.015,60 6,61 0.903,62 0.294,63 6.622,64 7.037,65 7.377,66 100.884,67 2.653,68 0.477,69 2.029,70 0.621,74 0.294,75 0.947,76 2.465,77 1.481,78 0.293,79 0.72,80 4.949,81 2.026,82 1,83 0.04,84 0.822,85 30,86 2,87 3.678,88 3.545,89 5.995,90 3.678,92 1.851,93 16,94 3,95 3,96 3,97 10.775,98 18,99 0.947,100 1.892,101 18,102 0.031,103 0.962,104 5,105 0.8,106 1,107 4,108 135.806,109 -0.178,110 0.786,111 1.521,112 1.712,113 1.669,114 1.888,115 3,116 8.554,117 0.472,118 0.495,119 23.834,120 0.889,122 4.826,123 7.268} {0 CHEMBL399382,1 0.087,2 1.047,3 0.646,4 -0.057,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 35.741,23 2.915,24 25.145,25 0.093,27 -0.483,29 1.27,30 0.034,31 0.288,32 0.19,33 6,34 3.56,35 0.33,36 0.901,37 1.03,38 0.882,39 3.006,40 2.877,41 1.239,42 0.019,43 0.336,44 35.505,45 -0.002,46 0.808,47 1.573,48 0.123,49 -0.078,51 45,52 2.148,56 0.044,57 0.01,58 1.903,59 1.988,60 6,61 0.718,62 0.05,63 7.1,64 7.294,65 7.717,66 119.275,67 2.646,68 0.474,69 2.072,70 0.759,74 0.05,75 0.991,76 2.323,77 1.538,78 0.303,79 0.69,80 3.875,81 1.992,82 1,83 0.079,84 0.879,85 6,86 1,87 3.66,88 4.312,89 6.283,90 3.66,91 63.512,92 2.053,93 17,94 4,95 5,96 3,97 11.834,98 21,99 0.991,100 1.881,101 23,102 0.023,103 1.077,104 5,105 0.77,106 1,107 4,108 92.287,109 -0.114,110 0.908,111 1.502,112 1.705,113 1.659,114 1.868,115 1,116 12.919,117 0.224,118 0.379,119 17.509,120 0.912,122 4.958,123 5.523} {0 CHEMBL399954,1 0.12,2 0.977,3 0.795,4 0.116,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 42.757,23 2.915,24 67.828,25 0.09,27 -0.501,29 1.27,30 0.036,31 0.302,32 0.241,33 6,34 3.56,35 0.315,36 0.923,37 1.425,38 1.227,39 3.001,40 2.856,41 1.44,42 0.023,43 0.369,44 53.526,45 -0.212,46 0.72,47 1.483,48 0.132,49 0.079,51 42.9,52 2.038,56 0.059,57 0.013,58 1.902,59 2,60 6,61 0.812,62 0.161,63 6.572,64 6.926,65 7.311,66 102.49,67 2.596,68 0.455,69 1.987,70 0.667,74 0.161,75 0.97,76 2.263,77 1.49,78 0.304,79 0.712,80 4.534,81 2.003,82 1,83 0.079,84 0.844,85 18,86 1,87 3.626,88 3.409,89 5.907,90 3.626,92 1.899,93 16,94 3,95 3,96 3,97 10.463,98 18,99 0.97,100 1.878,101 18,102 0.027,103 0.831,104 5,105 0.8,106 1,107 5,108 94.727,109 0.004,110 1.065,111 1.495,112 1.707,113 1.659,114 1.879,115 2,116 8.524,117 0.212,118 0.449,119 20.814,120 0.909,122 4.738,123 7.137} {0 CHEMBL399955,1 0.067,2 0.961,3 0.905,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 68.512,23 3.391,24 67.828,25 0.095,27 -0.5,29 1.27,30 0.034,31 0.3,32 0.224,33 7,34 3.56,35 0.325,36 0.958,37 0.988,38 0.798,39 3.222,40 2.884,41 1.487,42 0.027,43 0.487,44 51.253,45 -0.054,46 0.667,47 1.486,48 0.123,49 0.038,51 41.7,52 2.014,56 0.052,57 0.013,58 1.91,59 2.012,60 8,61 0.878,62 0.406,63 6.617,64 6.988,65 7.361,66 102.49,67 2.591,68 0.444,69 1.965,70 0.621,74 0.406,75 0.927,76 2.53,77 1.417,78 0.279,79 0.718,80 4.817,81 2.014,82 1,83 0.065,84 0.917,85 30,86 1,87 3.629,88 3.512,89 5.992,90 3.629,92 1.862,93 16,94 3,95 3,96 3,97 10.742,98 18,99 0.927,100 1.884,101 18,102 0.028,103 0.845,104 5,105 0.8,106 1,107 7,108 94.727,109 -0.069,110 1.22,111 1.503,112 1.71,113 1.661,114 1.887,115 2,116 8.635,117 0.205,118 0.453,119 25.574,120 0.877,121 1,122 4.802,123 6.056} {0 CHEMBL400320,1 0.065,2 1.033,3 0.704,4 -0.137,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 40.839,23 3,24 25.145,25 0.096,27 -0.486,29 1.27,30 0.033,31 0.287,32 0.2,33 6,34 3.56,35 0.335,36 0.902,37 0.986,38 0.827,39 3.116,40 2.91,41 1.352,42 0.02,43 0.365,44 40.865,45 0.026,46 0.778,47 1.567,48 0.119,49 -0.042,51 43.2,52 2.12,56 0.049,57 0.011,58 1.911,59 2.013,60 6,61 0.817,62 0.154,63 7.177,64 7.393,65 7.78,66 120.929,67 2.681,68 0.465,69 2.072,70 0.733,74 0.154,75 0.972,76 2.353,77 1.509,78 0.306,79 0.696,80 3.794,81 2.012,82 1,83 0.042,84 0.845,85 11,86 1,87 3.662,88 4.328,89 6.344,90 3.662,91 65.76,92 2,93 17,94 4,95 5,96 3,97 11.964,98 21,99 0.972,100 1.885,101 23,102 0.025,103 0.987,104 5,105 0.8,106 1,107 4,108 104.655,109 -0.205,110 0.827,111 1.514,112 1.711,113 1.663,114 1.888,115 1,116 12.915,117 0.252,118 0.411,119 19.937,120 0.902,122 5.005,123 5.086} {0 CHEMBL400388,1 0.09,2 1.012,3 0.757,4 0.001,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 40.832,23 2.828,24 25.145,25 0.092,27 -0.513,29 1.27,30 0.038,31 0.301,32 0.212,33 6,34 3.56,35 0.316,36 0.861,37 1.072,38 0.946,39 3.012,40 2.877,41 1.347,42 0.019,43 0.384,44 48.243,45 -0.104,46 0.75,47 1.486,48 0.137,49 0.001,51 44.7,52 2.064,56 0.049,57 0.012,58 1.884,59 1.99,60 6,61 0.785,62 0.053,63 6.521,64 6.875,65 7.238,66 102.49,67 2.641,68 0.509,69 1.993,70 0.692,74 0.105,75 0.98,76 2.318,77 1.51,78 0.313,79 0.706,80 4.284,81 1.99,82 1,83 0.067,84 0.777,85 11,86 1,87 3.57,88 3.383,89 5.816,90 3.57,92 1.946,93 16,94 3,95 3,96 3,97 10.338,98 18,99 0.99,100 1.855,101 18,102 0.024,103 0.913,104 4,105 0.8,106 1,107 4,108 110.139,109 -0.057,110 0.983,111 1.492,112 1.699,113 1.653,114 1.868,115 1,116 8.411,117 0.232,118 0.405,119 16.503,120 0.921,122 4.698,123 5.481} {0 CHEMBL400499,1 0.099,2 0.999,3 0.905,4 -0.145,5 0.98,8 1.566,10 1.516,12 1.482,14 1.45,16 1.419,18 1.388,20 1.96,21 0.98,22 65.789,23 3.391,24 50.29,25 0.095,27 -1.016,29 1.701,30 0.034,31 0.299,32 0.224,33 9,34 5.519,35 0.328,36 0.873,37 0.827,38 0.733,39 3.503,40 3.031,41 1.487,42 0.024,43 0.492,44 58.545,45 0.04,46 0.667,47 1.492,48 0.19,49 -0.129,51 42.2,52 2.014,56 0.045,57 0.011,58 1.91,59 2.009,60 10,61 0.802,62 0.372,63 6.622,64 7.037,65 7.377,66 135.387,67 2.845,68 0.423,69 2.01,70 0.621,74 0.417,75 0.924,76 2.526,77 1.463,78 0.301,79 0.718,80 4.67,81 2.01,82 1,83 0.09,84 0.807,85 30,86 1,87 3.636,88 3.557,89 6.028,90 3.636,92 1.862,93 16,94 3,95 3,96 3,97 10.788,98 18,99 0.932,100 1.884,101 18,102 0.028,103 1.09,104 5,105 0.68,106 1,107 5,108 102.617,109 -0.164,110 1.03,111 1.538,112 1.708,113 1.661,114 1.884,115 2,116 8.554,117 0.268,118 0.455,119 21.693,120 0.874,122 4.826,123 5.886} {0 CHEMBL400798,1 0.082,2 1.004,3 0.757,4 -0.112,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 37.023,23 2.828,24 25.145,25 0.093,27 -0.477,29 1.27,30 0.038,31 0.298,32 0.192,33 8,34 3.56,35 0.325,36 0.901,37 0.969,38 0.794,39 3.039,40 2.845,41 1.347,42 0.017,43 0.274,44 38.747,45 0.05,46 0.75,47 1.491,48 0.137,49 -0.083,51 43.9,52 2.064,56 0.044,57 0.011,58 1.906,59 2,60 10,61 0.836,62 0.165,63 6.507,64 6.888,65 7.201,66 102.49,67 2.523,68 0.447,69 2.003,70 0.692,74 0.165,75 0.969,76 2.141,77 1.5,78 0.307,79 0.706,80 4.102,81 2.007,82 1,83 0.057,84 0.8,85 11,86 1,87 3.602,88 3.415,89 5.801,90 3.602,92 1.946,93 16,94 3,95 3,96 3,97 10.369,98 18,99 0.969,100 1.88,101 18,102 0.023,103 1.123,104 4,105 0.8,106 1,107 4,108 104.203,109 -0.129,110 0.964,111 1.493,112 1.705,113 1.657,114 1.876,115 1,116 8.624,117 0.185,118 0.397,119 19.56,120 0.907,122 4.712,123 7.051} {0 CHEMBL406845,1 0.045,2 0.974,3 0.911,4 0.123,22 45.809,23 3.082,24 105.94,25 0.114,26 -0.205,28 2,31 0.287,32 0.239,33 6,35 0.341,36 1.066,37 1.233,38 1.002,39 3.102,40 2.91,41 1.761,42 0.037,43 0.335,44 23.398,45 -0.203,46 0.714,47 1.453,49 0.106,51 40.5,52 2.006,56 0.058,57 0.022,58 1.822,59 1.983,60 3,61 0.882,62 1.17,63 7.374,64 7.597,65 7.826,66 84.908,67 2.458,68 0.488,69 2.087,70 0.696,71 1,72 9,73 1,74 1.17,75 0.775,76 2.054,77 1.345,78 0.251,79 0.724,80 2.443,81 1.988,82 1,83 0.014,84 0.913,85 27,87 3.45,88 3.101,89 6.53,90 3.45,91 39.995,92 1.813,93 11,94 3,95 4,96 2,97 9.941,98 15,99 0.775,100 1.771,101 17,102 0.038,103 0.883,104 2,105 0.86,106 1,107 5,108 82.389,109 0.237,110 1.047,111 1.576,112 1.659,113 1.607,114 1.829,116 13.162,117 0.144,118 0.547,119 26.712,120 0.727,121 1,122 4.835,123 7.509} {0 CHEMBL423516,1 0.393,2 0.91,3 1.531,4 0.239,5 2.612,6 1,7 2.744,8 4.585,9 4.835,10 6.253,11 6.803,12 8.014,13 8.729,14 9.828,15 10.639,16 11.676,17 12.546,18 13.547,19 14.453,20 4.612,21 2.612,22 84.374,23 4.528,24 167.23,25 0.076,26 -0.664,27 -1.233,28 3,29 3.134,30 0.097,31 0.314,32 0.296,33 4,34 12.447,35 0.309,36 0.622,37 1.944,38 2.143,39 3.766,40 3.6,41 1.757,42 0.036,43 0.738,44 127.542,45 -0.477,46 0.423,47 1.346,48 0.461,49 0.177,50 5.13,51 36.4,52 1.88,53 1,54 1,55 1,56 0.078,57 0.019,58 1.698,59 1.908,61 0.952,62 0.91,63 5.98,64 6.232,65 6.502,66 58.477,67 3.184,68 0.382,69 1.976,70 0.407,71 1,72 9,73 1,74 0.955,75 0.825,76 2.816,77 1.298,78 0.251,79 0.749,80 5.653,81 1.915,83 -0.002,84 0.597,85 72,86 5,87 3.219,88 2.329,89 5.641,90 3.219,91 81.253,92 1.686,93 9,94 2,95 2,96 1,97 9.052,98 11,99 0.833,100 1.65,101 11,102 0.039,103 0.738,104 2,105 0.78,108 56.244,109 0.149,110 2.267,111 1.623,112 1.586,113 1.567,114 1.755,115 5,116 4.113,117 0.575,118 0.587,119 32.19,120 0.789,121 1,122 4.631,123 4.301} {0 CHEMBL424450,1 0.474,2 0.923,3 1.489,4 0.267,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 76.241,23 4.123,24 167.23,25 0.073,26 -0.593,27 -0.857,28 3,29 2.466,30 0.091,31 0.318,32 0.292,33 2,34 7.222,35 0.295,36 0.592,37 2.252,38 2.728,39 3.608,40 3.184,41 1.731,42 0.033,43 0.634,44 81.497,45 -0.505,46 0.478,47 1.307,48 0.301,49 0.287,50 5.163,51 38.1,52 1.912,53 1,54 1,55 1,56 0.078,57 0.018,58 1.698,59 1.908,61 0.973,62 1.096,63 5.731,64 5.935,65 6.077,66 52.807,67 2.813,68 0.426,69 1.913,70 0.458,71 1,72 9,73 1,74 1.096,75 0.797,76 2.521,77 1.239,78 0.238,79 0.741,80 5.412,81 1.915,83 0.002,84 0.581,85 41,86 7,87 3.215,88 1.969,89 5.316,90 3.215,91 72.946,92 1.736,93 9,94 2,95 2,96 1,97 8.387,98 11,99 0.797,100 1.65,101 11,102 0.037,103 0.653,104 1,105 0.93,108 62.964,109 0.152,110 2.377,111 1.578,112 1.584,113 1.566,114 1.74,115 3,116 4.189,117 0.384,118 0.562,119 30.214,120 0.759,121 1,122 4.438,123 4.301} {0 CHEMBL430201,1 0.1,2 1.003,3 0.881,4 -0.102,5 0.98,8 1.129,10 1.039,12 0.998,14 0.969,16 0.943,18 0.918,20 1.96,21 0.98,22 51.963,23 3.082,24 25.145,25 0.097,27 -0.486,29 1.412,30 0.035,31 0.296,32 0.214,33 8,34 4.603,35 0.329,36 0.877,37 0.934,38 0.747,39 3.09,40 2.866,41 1.42,42 0.022,43 0.371,44 46.048,45 0.056,46 0.692,47 1.483,48 0.164,49 -0.067,51 41.3,52 2.037,56 0.044,57 0.011,58 1.91,59 2.011,60 10,61 0.847,62 0.234,63 6.58,64 6.972,65 7.312,66 135.387,67 2.596,68 0.509,69 1.969,70 0.643,74 0.234,75 0.958,76 2.449,77 1.433,78 0.293,79 0.712,80 4.579,81 2.013,82 1,83 0.082,84 0.807,85 21,86 1,87 3.626,88 3.454,89 5.932,90 3.626,92 1.902,93 16,94 3,95 3,96 3,97 10.6,98 18,99 0.958,100 1.885,101 18,102 0.024,103 1.053,104 5,105 0.68,106 1,107 5,108 97.913,109 -0.143,110 0.962,111 1.495,112 1.71,113 1.661,114 1.886,115 1,116 8.662,117 0.211,118 0.429,119 23.412,120 0.903,122 4.777,123 5.469} {0 CHEMBL443240,1 0.12,2 1.044,3 0.646,4 -0.065,5 0.98,8 1.08,10 1.025,12 0.994,14 0.967,16 0.942,18 0.917,20 1.96,21 0.98,22 37.702,23 2.915,24 25.145,25 0.096,27 -0.495,29 1.27,30 0.034,31 0.286,32 0.172,33 7,34 3.56,35 0.334,36 0.863,37 1.149,38 0.946,39 3.123,40 2.876,41 1.239,42 0.017,43 0.399,44 40.103,45 -0.069,46 0.808,47 1.577,48 0.123,49 -0.082,51 42.5,52 2.148,56 0.041,57 0.009,58 1.907,59 2.008,60 4,61 0.734,62 0.05,63 7.101,64 7.304,65 7.703,66 152.356,67 2.586,68 0.489,69 2.074,70 0.759,74 0.05,75 0.991,76 2.244,77 1.538,78 0.315,79 0.69,80 3.545,81 2.006,82 1,83 0.087,84 0.801,85 6,86 3,87 3.651,88 4.34,89 6.297,90 3.651,91 55.803,92 2.053,93 16,94 4,95 5,96 3,97 11.863,98 21,99 0.991,100 1.881,101 23,102 0.022,103 1.087,104 5,105 0.75,106 1,107 4,108 93.686,109 -0.097,110 0.987,111 1.504,112 1.706,113 1.658,114 1.883,115 1,116 16.474,117 0.259,118 0.357,119 16.735,120 0.912,122 4.974,123 6.31} {0 CHEMBL476141,1 0.105,2 1.003,3 0.45,4 -0.034,5 1.058,7 0.325,8 1.868,9 0.268,10 1.93,11 0.188,12 2.01,13 0.125,14 2.099,15 0.082,16 2.193,17 0.054,18 2.291,19 0.035,20 2.117,21 1.058,22 50.47,23 3.674,24 109.145,25 0.093,27 -0.175,29 1.863,30 0.027,31 0.283,32 0.167,33 6,34 5.833,35 0.328,36 0.894,37 1.077,38 1.29,39 3.558,40 3.096,41 1.271,42 0.025,43 0.265,44 64.019,45 -0.028,46 0.771,47 1.427,48 0.15,49 -0.131,51 43.3,52 2.141,56 0.037,57 0.013,58 1.895,59 2.05,60 13,61 0.972,62 0.698,63 7,64 7.308,65 7.65,66 55.931,67 3.069,68 0.497,69 1.884,70 0.462,72 5,74 0.698,75 0.885,76 2.664,77 1.264,78 0.234,79 0.691,80 6.097,81 2.054,82 1,83 0.032,84 0.943,85 10,86 6,87 3.657,88 3.478,89 6.29,90 3.657,92 2.039,93 17,94 5,95 5,96 4,97 11.625,98 27,99 0.885,100 1.854,101 27,102 0.022,103 1.34,104 5,105 0.85,107 3,108 118.832,109 0.004,110 0.953,111 1.55,112 1.799,113 1.768,114 1.926,115 2,116 4.478,117 0.273,118 0.393,119 39.114,120 0.844,121 1,122 5.009,123 5.301} {0 CHEMBL515414,1 -0.218,2 0.965,3 1.419,4 0.063,5 1.631,8 2.717,10 3.653,12 4.615,14 5.586,16 6.562,18 7.539,20 3.261,21 1.631,22 154.818,23 3.317,24 48.687,25 0.135,27 -0.647,28 1,29 1.843,30 0.06,31 0.277,32 0.148,33 9,34 3.261,35 0.348,36 1.222,37 0.87,38 0.841,39 3.27,40 2.703,41 1.516,42 0.027,43 0.909,44 56.384,45 -0.003,46 0.6,47 1.443,48 0.121,49 0.084,51 40.9,52 2.015,56 0.062,57 0.02,58 1.808,59 2.006,60 1,61 0.929,62 0.517,63 7.592,64 7.823,65 7.979,66 68.367,67 2.496,68 0.802,69 1.98,70 0.593,74 0.517,75 0.905,76 2.358,77 1.29,78 0.262,79 0.719,80 3.098,81 1.987,82 1,83 0.038,84 1.162,85 35,87 3.454,88 3.169,89 6.725,90 3.454,91 50.568,92 1.852,93 12,94 3,95 4,96 2,97 10.324,98 15,99 0.905,100 1.758,101 17,102 0.024,103 0.615,104 2,105 0.9,106 1,107 5,108 93.15,109 0.038,110 1.25,111 1.563,112 1.676,113 1.639,114 1.845,115 2,116 8.281,117 0.323,118 0.438,119 23.032,120 0.855,122 4.951,123 6.125} {0 CHEMBL573578,1 0.049,2 1.005,3 0.795,4 0.117,5 0.68,8 0.356,10 0.18,12 0.087,14 0.041,16 0.019,18 0.009,20 1.36,21 0.68,22 47.564,23 3.317,24 105.94,25 0.112,26 -0.184,28 2,29 0.655,30 0.024,31 0.28,32 0.196,33 7,34 1.36,35 0.349,36 1,37 1.513,38 1.378,39 3.198,40 2.999,41 1.643,42 0.027,43 0.33,44 33.18,45 -0.332,46 0.76,47 1.568,48 0.049,49 0.198,51 43.5,52 2.095,56 0.057,57 0.015,58 1.851,59 2.037,60 9,61 0.917,62 0.811,63 7.586,64 7.916,65 8.18,66 84.908,67 2.426,68 0.565,69 2.112,70 0.75,71 1,72 9,73 1,74 0.897,75 0.838,76 2.076,77 1.38,78 0.261,79 0.704,80 2.718,81 2.016,82 1,83 0.033,84 1.032,85 18,86 2,87 3.472,88 4.309,89 6.698,90 3.472,91 45.858,92 1.935,93 15,94 4,95 6,96 3,97 11.899,98 19,99 0.853,100 1.807,101 23,102 0.032,103 0.893,104 3,105 0.86,106 1,107 5,108 112.463,109 0.105,110 1.003,111 1.547,112 1.714,113 1.658,114 1.89,116 13.481,117 0.163,118 0.469,119 30.106,120 0.8,121 1,122 5.082,123 6.337} {0 CHEMBL576817,1 0.108,2 1.015,3 0.584,4 -0.169,5 1.018,7 0.502,8 0.841,9 0.663,10 0.791,11 0.728,12 0.784,13 0.764,14 0.792,15 0.79,16 0.807,17 0.812,18 0.825,19 0.833,20 1.675,21 1.018,22 28.442,23 2,25 0.099,28 2,29 1.004,30 0.051,31 0.284,32 0.175,33 4,34 2.3,35 0.34,36 0.588,37 0.726,38 0.521,39 2.927,40 2.563,41 1.352,42 0.026,43 0.268,44 33.12,45 0.019,46 0.833,47 1.404,48 0.115,49 0.031,51 40.7,52 2.12,56 0.049,57 0.011,58 1.73,59 1.913,61 0.764,62 0.37,63 6.283,64 6.486,65 6.747,66 117.805,67 2.173,68 0.597,69 1.994,70 0.6,74 0.37,75 0.922,76 2.075,77 1.528,78 0.311,79 0.696,80 2.006,81 1.883,82 2,83 0.063,84 0.702,85 5,87 2.763,88 2.636,89 5.623,90 2.763,91 34.075,92 2,93 10,94 3,95 4,96 2,97 9.163,98 15,99 0.922,100 1.687,101 17,102 0.024,103 0.87,104 2,105 0.77,106 1,107 2,108 90.521,109 -0.217,110 1.259,111 1.518,112 1.255,113 1.172,114 1.573,116 7.878,117 0.241,118 0.427,119 10.756,120 0.848,122 4.5,123 5.602} {0 CHEMBL605003,1 -0.085,2 1.03,3 1,4 -0.082,5 1.058,8 1.27,10 1.34,12 1.423,14 1.51,16 1.599,18 1.69,20 2.117,21 1.058,22 91.111,23 3.742,24 69.458,25 0.094,27 0.265,29 1.27,30 0.036,31 0.276,32 0.241,33 5,34 2.917,35 0.365,36 1.067,37 0.877,38 0.947,39 3.652,40 3.159,41 1.693,42 0.031,43 0.473,44 45.117,45 -0.029,46 0.692,47 1.379,48 0.101,49 -0.26,51 40.4,52 2.069,56 0.06,57 0.016,58 1.851,59 1.983,60 4,61 0.944,62 0.585,63 7.214,64 7.439,65 7.802,66 36.315,67 2.753,68 0.483,69 2.016,70 0.379,74 0.585,75 0.895,76 2.288,77 1.279,78 0.235,79 0.711,80 3.009,81 2.005,83 0.044,84 0.981,85 28,86 3,87 3.953,88 2.919,89 6.358,90 3.953,91 104.545,92 1.891,93 10,94 4,95 6,96 2,97 10.621,98 18,99 0.895,100 1.807,101 22,102 0.035,103 1.505,104 3,105 0.9,107 2,108 78.78,109 0.024,110 0.749,111 1.619,112 1.679,113 1.664,114 1.824,115 3,117 0.383,118 0.532,119 33.712,120 0.843,122 4.914,123 6.824} {0 CHEMBL66109,1 0.06,2 0.919,3 1.434,4 0.162,5 2.186,6 1,7 1.784,8 3.564,9 3.59,10 4.926,11 5.289,12 6.392,13 6.93,14 7.903,15 8.539,16 9.436,17 10.13,18 10.981,19 11.71,20 3.889,21 2.186,22 74.237,23 4.301,24 167.23,25 0.076,26 -0.6,27 -0.837,28 3,29 2.466,30 0.081,31 0.312,32 0.333,33 4,34 7.222,35 0.313,36 0.986,37 1.695,38 2.075,39 3.621,40 3.186,41 1.75,42 0.033,43 0.612,44 77.208,45 -0.277,46 0.423,47 1.309,48 0.267,49 0.217,50 5.206,51 37.3,52 1.859,53 1,54 1,55 1,56 0.083,57 0.02,58 1.698,59 1.908,60 1,61 1.043,62 1.3,63 5.915,64 6.237,65 6.376,66 52.807,67 3.137,68 0.389,69 1.919,70 0.407,71 1,72 9,73 1,74 1.3,75 0.771,76 2.786,77 1.154,78 0.216,79 0.756,80 5.609,81 1.915,84 0.959,85 86,86 8,87 3.218,88 2.082,89 5.635,90 3.218,91 82.491,92 1.651,93 9,94 2,95 2,96 1,97 8.809,98 11,99 0.771,100 1.65,101 11,102 0.043,103 0.681,104 4,105 1,108 44.092,109 0.084,110 2.683,111 1.618,112 1.59,113 1.572,114 1.748,115 3,116 4.248,117 0.391,118 0.643,119 38,120 0.742,121 1,122 4.616,123 5.523}